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CHEMDIV-ZINC00427570

 MMsINC code: MMs00852357
Type: Neutral
Formula: C21H19N3O
SMILES:   Oc1ccccc1-c1nc2n(C=C(C=C2)C)c1Nc1ccc(cc1)C
InChI:   InChI=1/C21H19N3O/c1-14-7-10-16(11-8-14)22-21-20(17-5-3-4-6-18(17)25)23-19-12-9-15(2)13-24(19)21/h3-13,22,25H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.466 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.403 g/mol  logS: -5.0714  SlogP: 5.19532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159236  Sterimol/B1: 2.28864  Sterimol/B2: 2.55867  Sterimol/B3: 5.27053
  Sterimol/B4: 10.9013  Sterimol/L: 14.8217 
 
 Surface and Volume Properties
  Accessible surface: 595.169  Positive charged surface: 354.529  Negative charged surface: 240.64  Volume: 330.125
  Hydrophobic surface: 533.935  Hydrophilic surface: 61.234
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.