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NCID-ZINC00640977

 MMsINC code: MMs02217673
Type: Neutral
Formula: C29H22N6O2
SMILES:   O=C(Nc1ccccc1C#N)Nc1ccc(cc1)Cc1ccc(NC(=O)Nc2ccccc2C#N)cc1
InChI:   InChI=1/C29H22N6O2/c30-18-22-5-1-3-7-26(22)34-28(36)32-24-13-9-20(10-14-24)17-21-11-15-25(16-12-21)33-29(37)35-27-8-4-2-6-23(27)19-31/h1-16H,17H2,(H2,32,34,36)(H2,33,35,37)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.435 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 486.535 g/mol  logS: -7.93746  SlogP: 6.30874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0521954  Sterimol/B1: 2.16361  Sterimol/B2: 3.65657  Sterimol/B3: 6.45185
  Sterimol/B4: 7.98909  Sterimol/L: 24.1079 
 
 Surface and Volume Properties
  Accessible surface: 824.055  Positive charged surface: 460.455  Negative charged surface: 363.6  Volume: 466.875
  Hydrophobic surface: 572.594  Hydrophilic surface: 251.461
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules: no related molecules available.