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PUBCHEM-ZINC00640669

 MMsINC code: MMs02718156
Type: Neutral
Formula: C29H22N6O2
SMILES:   O=C(Nc1cc(ccc1)C#N)Nc1ccc(cc1)Cc1ccc(NC(=O)Nc2cc(ccc2)C#N)cc
1
InChI:   InChI=1/C29H22N6O2/c30-18-22-3-1-5-26(16-22)34-28(36)32-24-11-7-20(8-12-24)15-21-9-13-25(14-10-21)33-29(37)35-27-6-2-4-23(17-27)19-31/h1-14,16-17H,15H2,(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)=120.89 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: 0.0468073  Sterimol/B1: 2.90839  Sterimol/B2: 4.22842  Sterimol/B3: 6.74604
  Sterimol/B4: 7.84911  Sterimol/L: 24.1535 
 
 Surface and Volume Properties
  Accessible surface: 828.284  Positive charged surface: 469.979  Negative charged surface: 358.305  Volume: 466
  Hydrophobic surface: 546.855  Hydrophilic surface: 281.429
 
 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.