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CHEMBRIDGE-ZINC02990490

 MMsINC code: MMs00746977
Type: Neutral
Formula: C27H20N2O2
SMILES:   O=C(c1ccc(cc1)C(=O)NN=C(c1ccccc1)c1ccccc1)c1ccccc1
InChI:   InChI=1/C27H20N2O2/c30-26(22-14-8-3-9-15-22)23-16-18-24(19-17-23)27(31)29-28-25(20-10-4-1-5-11-20)21-12-6-2-7-13-21/h1-19H,(H,29,31)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=179.725 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.469 g/mol  logS: -7.67766  SlogP: 5.1  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0199257  Sterimol/B1: 2.55448  Sterimol/B2: 2.95865  Sterimol/B3: 3.44406
  Sterimol/B4: 9.28087  Sterimol/L: 20.9731 
 
 Surface and Volume Properties
  Accessible surface: 700.125  Positive charged surface: 356.585  Negative charged surface: 343.54  Volume: 398.875
  Hydrophobic surface: 609.969  Hydrophilic surface: 90.156
 
 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.