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CHEMBRIDGE-ZINC00995339

MMsINC code: MMs00650972

Type: Neutral
Formula: C23H19N3O
SMILES:   O=C(Nc1ccncc1)c1cc(nc2c1cccc2)-c1cc(C)c(cc1)C
InChI:   InChI=1/C23H19N3O/c1-15-7-8-17(13-16(15)2)22-14-20(19-5-3-4-6-21(19)26-22)23(27)25-18-9-11-24-12-10-18/h3-14H,1-2H3,(H,24,25,27)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=121.761 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.425 g/mol  logS: -6.02829  SlogP: 5.16594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.015055  Sterimol/B1: 2.75545  Sterimol/B2: 2.83293  Sterimol/B3: 3.24326
  Sterimol/B4: 10.1462  Sterimol/L: 16.9232 
 
 Surface and Volume Properties
  Accessible surface: 624.631  Positive charged surface: 376.883  Negative charged surface: 237.708  Volume: 349
  Hydrophobic surface: 562.259  Hydrophilic surface: 62.372
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.