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PUBCHEM-ZINC06195328

 MMsINC code: MMs03598229
Type: Neutral
Formula: C30H26N4O
SMILES:   O=C(Nc1ccc(cc1C)C)c1ccc(Nc2nc(c3cc(ccc3n2)C)-c2ccccc2)cc1
InChI:   InChI=1/C30H26N4O/c1-19-9-15-26(21(3)17-19)32-29(35)23-11-13-24(14-12-23)31-30-33-27-16-10-20(2)18-25(27)28(34-30)22-7-5-4-6-8-22/h4-18H,1-3H3,(H,32,35)(H,31,33,34)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.097 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 458.565 g/mol  logS: -9.82996  SlogP: 7.21796  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.011976  Sterimol/B1: 3.05082  Sterimol/B2: 3.2069  Sterimol/B3: 4.92999
  Sterimol/B4: 6.57505  Sterimol/L: 23.4881 
 
 Surface and Volume Properties
  Accessible surface: 793.724  Positive charged surface: 461.183  Negative charged surface: 325.358  Volume: 456.125
  Hydrophobic surface: 706.605  Hydrophilic surface: 87.119
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.