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PUBCHEM-ZINC01581603

 MMsINC code: MMs02815221
Type: Neutral
Formula: C30H28N4O2
SMILES:   O=C(N\C(=C(\NC(=O)c1cc(cc(c1)C)C)/c1ccncc1)\c1ccncc1)c1cc(cc
(c1)C)C
InChI:   InChI=1/C30H28N4O2/c1-19-13-20(2)16-25(15-19)29(35)33-27(23-5-9-31-10-6-23)28(24-7-11-32-12-8-24)34-30(36)26-17-21(3)14-22(4)18-26/h5-18H,1-4H3,(H,33,35)(H,34,36)/b28-27-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=176.021 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 476.58 g/mol  logS: -7.0236  SlogP: 5.39608  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0429443  Sterimol/B1: 2.27758  Sterimol/B2: 3.29488  Sterimol/B3: 3.59103
  Sterimol/B4: 11.9143  Sterimol/L: 18.0199 
 
 Surface and Volume Properties
  Accessible surface: 768.83  Positive charged surface: 517.717  Negative charged surface: 251.112  Volume: 472
  Hydrophobic surface: 699.437  Hydrophilic surface: 69.393
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.