3D structure for 9-amino-n-[3-(dimethylamino)propyl]acridine-4-carboxamide (DB02842)

150238
  -OEChem-10051720033D

46 48  0     0  0  0  0  0  0999 V2000
    2.5133   -2.2967    0.1236 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1081    0.7426   -0.9837 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7571   -0.4746    1.3422 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4656    0.3060    0.3049 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4096   -0.7617   -0.6293 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2735    1.4419    1.2065 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1444    1.5793   -0.3102 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0588    0.0212    1.7275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7851   -0.9889    0.1163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0938   -1.3923   -0.1983 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1934   -1.9727    0.2317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0721   -0.3996   -0.3126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7459    0.9464   -0.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4118    1.2583    0.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5702   -1.6149    0.5560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3935   -2.7525   -0.3888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1010   -3.3253    0.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3970   -3.7165   -0.2678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7090    1.9647   -0.2264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0808    2.5966    0.3887 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4812    1.1097   -0.6115 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9526    0.8225   -2.4426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3522    3.2950   -0.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0353    3.6112    0.2817 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5057    2.0882    1.6546 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2254    1.8365    1.5778 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1268    1.3068   -0.6136 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2728    2.6357   -0.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0831    0.0270    2.8224 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8468   -0.6557    1.3843 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9506    0.0136    1.7185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3863   -3.1153   -0.6323 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6668   -4.0887    0.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6310   -4.7666   -0.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7504    1.7768   -0.4644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0552    2.8696    0.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6803    2.1775   -0.7593 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2017    0.5485   -1.2192 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7139    0.8404    0.4229 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6460    0.1370   -2.9422 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1307    1.8357   -2.8206 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9426    0.5155   -2.7364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6779   -1.7223   -0.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1386   -0.0711   -0.7195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0973    4.0801   -0.1108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7461    4.6460    0.4396 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2  7  1  0  0  0  0
  2 21  1  0  0  0  0
  2 22  1  0  0  0  0
  3  8  1  0  0  0  0
  3 15  1  0  0  0  0
  3 31  1  0  0  0  0
  4  9  2  0  0  0  0
  4 14  1  0  0  0  0
  5 12  1  0  0  0  0
  5 43  1  0  0  0  0
  5 44  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  1  0  0  0  0
 11 17  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 19  2  0  0  0  0
 14 20  2  0  0  0  0
 16 18  2  0  0  0  0
 16 32  1  0  0  0  0
 17 18  1  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 23  1  0  0  0  0
 19 35  1  0  0  0  0
 20 24  1  0  0  0  0
 20 36  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
 23 24  2  0  0  0  0
 23 45  1  0  0  0  0
 24 46  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02842

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/VNWAULKXOPRJEL-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
CN(C)CCCNC(=O)C1=CC=CC2=C(N)C3=C(C=CC=C3)N=C12

> <INCHI_IDENTIFIER>
InChI=1S/C19H22N4O/c1-23(2)12-6-11-21-19(24)15-9-5-8-14-17(20)13-7-3-4-10-16(13)22-18(14)15/h3-5,7-10H,6,11-12H2,1-2H3,(H2,20,22)(H,21,24)

> <INCHI_KEY>
VNWAULKXOPRJEL-UHFFFAOYSA-N

> <FORMULA>
C19H22N4O

> <MOLECULAR_WEIGHT>
322.4042

> <EXACT_MASS>
322.179361346

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.930231081242352

> <JCHEM_AVERAGE_POLARIZABILITY>
37.12418218594495

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
9-amino-N-[3-(dimethylamino)propyl]acridine-4-carboxamide

> <ALOGPS_LOGP>
2.37

> <JCHEM_LOGP>
1.830222221

> <ALOGPS_LOGS>
-3.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.740269725310943

> <JCHEM_PKA_STRONGEST_BASIC>
9.330670103473482

> <JCHEM_POLAR_SURFACE_AREA>
71.25

> <JCHEM_REFRACTIVITY>
97.61750000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.76e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for 9-amino-n-[3-(dimethylamino)propyl]acridine-4-carboxamide (DB02842)

Structure for 9-amino-n-[3-(dimethylamino)propyl]acridine-4-carboxamide (DB02842)