3D structure for N~3~-[3-(1H-INDOL-6-YL)BENZYL]PYRIDINE-2,3-DIAMINE (DB07993)

11507920
  -OEChem-10051721123D

42 45  0     0  0  0  0  0  0999 V2000
    4.1086   -2.7450    0.1169 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8804    0.3616    0.1546 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9115   -1.6669    0.7949 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1894   -0.9586    2.2612 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7118    0.7033   -0.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4852    1.4711    0.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8630   -1.3926    0.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0979   -0.7588   -0.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8866    1.6534   -0.3844 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6546   -0.6890    0.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2948    0.9129   -0.4309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1607    1.0581   -0.8813 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9299    1.3626   -0.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1309    0.6458   -0.2212 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4959    2.7684    0.5449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8766    2.9512    0.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0915   -1.7775   -0.1267 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3147    3.5087    0.5913 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4525   -2.9874    0.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0685   -0.3227   -0.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7525   -0.9909    0.9605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6446   -0.3704   -1.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8362   -1.0556   -1.5428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4245   -1.6817   -0.4558 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7314   -1.2381    0.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2574   -0.0840   -0.8626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7848    1.8559   -1.3052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9276    0.3763   -1.7098 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9983    2.4410   -0.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0731    1.1711   -0.3491 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3913    3.2333    0.9482 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3989   -3.4555    0.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7907    3.5372    0.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1593   -1.6412   -0.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3202    4.5164    0.9966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4768    0.3282    1.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8341   -3.9978    0.0591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1899    0.1200   -2.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2908   -1.0982   -2.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3546   -2.2292   -0.5666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6963   -0.1224    2.5480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6966   -1.4630    2.9788 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 19  1  0  0  0  0
  1 32  1  0  0  0  0
  2 12  1  0  0  0  0
  2 20  1  0  0  0  0
  2 36  1  0  0  0  0
  3 21  1  0  0  0  0
  3 24  2  0  0  0  0
  4 21  1  0  0  0  0
  4 41  1  0  0  0  0
  4 42  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  2  0  0  0  0
  5 13  1  0  0  0  0
  6 11  1  0  0  0  0
  6 15  2  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 17  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 16  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 14  2  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 18  1  0  0  0  0
 15 31  1  0  0  0  0
 16 18  2  0  0  0  0
 16 33  1  0  0  0  0
 17 19  2  0  0  0  0
 17 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 37  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 38  1  0  0  0  0
 23 24  1  0  0  0  0
 23 39  1  0  0  0  0
 24 40  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07993

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC1=NC=CC=C1NCC1=CC=CC(=C1)C1=CC2=C(C=CN2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H18N4/c21-20-18(5-2-9-23-20)24-13-14-3-1-4-16(11-14)17-7-6-15-8-10-22-19(15)12-17/h1-12,22,24H,13H2,(H2,21,23)

> <INCHI_KEY>
LPQUIIHPUGDHJK-UHFFFAOYSA-N

> <FORMULA>
C20H18N4

> <MOLECULAR_WEIGHT>
314.3837

> <EXACT_MASS>
314.153146596

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.929329645851795

> <JCHEM_AVERAGE_POLARIZABILITY>
35.80506371862696

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N3-{[3-(1H-indol-6-yl)phenyl]methyl}pyridine-2,3-diamine

> <ALOGPS_LOGP>
3.93

> <JCHEM_LOGP>
3.4643435646666667

> <ALOGPS_LOGS>
-5.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.291229680491675

> <JCHEM_PKA_STRONGEST_BASIC>
7.118932527929788

> <JCHEM_POLAR_SURFACE_AREA>
66.72999999999999

> <JCHEM_REFRACTIVITY>
99.94410000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.97e-03 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 N~3~-[3-(1H-INDOL-6-YL)BENZYL]PYRIDINE-2,3-DIAMINE (DB07993)

Structure for N~3~-[3-(1H-INDOL-6-YL)BENZYL]PYRIDINE-2,3-DIAMINE (DB07993)