3D structure for 6-[N-(4-(Aminomethyl)Phenyl)Carbamyl]-2-Naphthalenecarboxamidine (DB02398)

447733
  -OEChem-10051719543D

42 44  0     0  0  0  0  0  0999 V2000
    1.3980   -1.7340   -0.6988 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0465    0.4230   -0.0417 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2471   -0.3293    1.2531 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7238   -0.5414    0.4967 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0573    1.6502    0.0350 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6214   -0.7692    0.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9846    0.5829   -0.1655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2846   -0.1803   -0.2912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2669   -1.1345   -0.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9825    1.5299   -0.4325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3391    0.9479   -0.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6234   -1.7163    0.3086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6418    1.1492   -0.4948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3215   -0.0063    0.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9642   -1.3359    0.3707 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1135   -0.5749   -0.3566 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4607    0.3401   -0.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2243    0.1788   -0.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2032    1.4558    0.3045 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0680   -0.8545   -0.3895 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5957    1.3745    0.3039 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4605   -0.9357   -0.3900 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7132    0.0916   -0.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7197    0.3882    0.2325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9860   -2.1736    0.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2397    2.5734   -0.6032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6065    1.9907   -0.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3666   -2.7612    0.4707 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0816    1.9200   -0.7438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6865   -2.1170    0.5808 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6971    1.3260    0.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7238    2.3919    0.5767 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5486   -1.7588   -0.6686 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1793    2.2496    0.5774 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9395   -1.8732   -0.6608 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0528   -0.6102   -0.8142 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1506    1.0605   -0.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8613   -1.2377    1.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9528    0.3248    1.9772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6941   -0.2467    0.5367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5538   -1.5259    0.6596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0770    1.7278    0.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2 16  1  0  0  0  0
  2 17  1  0  0  0  0
  2 31  1  0  0  0  0
  3 23  1  0  0  0  0
  3 38  1  0  0  0  0
  3 39  1  0  0  0  0
  4 24  1  0  0  0  0
  4 40  1  0  0  0  0
  4 41  1  0  0  0  0
  5 24  2  0  0  0  0
  5 42  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
  8 16  1  0  0  0  0
  9 25  1  0  0  0  0
 10 13  2  0  0  0  0
 10 26  1  0  0  0  0
 11 14  2  0  0  0  0
 11 27  1  0  0  0  0
 12 15  2  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 15  1  0  0  0  0
 14 24  1  0  0  0  0
 15 30  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  2  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 19 21  1  0  0  0  0
 19 32  1  0  0  0  0
 20 22  2  0  0  0  0
 20 33  1  0  0  0  0
 21 34  1  0  0  0  0
 22 35  1  0  0  0  0
 23 36  1  0  0  0  0
 23 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02398

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NCC1=CC=C(NC(=O)C2=CC=C3C=C(C=CC3=C2)C(N)=N)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H18N4O/c20-11-12-1-7-17(8-2-12)23-19(24)16-6-4-13-9-15(18(21)22)5-3-14(13)10-16/h1-10H,11,20H2,(H3,21,22)(H,23,24)

> <INCHI_KEY>
NLBDETRVUYOIHQ-UHFFFAOYSA-N

> <FORMULA>
C19H18N4O

> <MOLECULAR_WEIGHT>
318.3724

> <EXACT_MASS>
318.148061218

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.9944251847329957

> <JCHEM_AVERAGE_POLARIZABILITY>
36.10150932034135

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[4-(aminomethyl)phenyl]-6-carbamimidoylnaphthalene-2-carboxamide

> <ALOGPS_LOGP>
1.67

> <JCHEM_LOGP>
2.100844288666667

> <ALOGPS_LOGS>
-4.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.499712210604367

> <JCHEM_PKA_STRONGEST_BASIC>
11.292951235260823

> <JCHEM_POLAR_SURFACE_AREA>
104.99

> <JCHEM_REFRACTIVITY>
108.18759999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.35e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <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 6-[N-(4-(Aminomethyl)Phenyl)Carbamyl]-2-Naphthalenecarboxamidine (DB02398)

Structure for 6-[N-(4-(Aminomethyl)Phenyl)Carbamyl]-2-Naphthalenecarboxamidine (DB02398)