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CHEMBRIDGE-ZINC01229591

 MMsINC code: MMs00691965
Type: Neutral
Formula: C27H20N4O2
SMILES:   O=C(Nc1ccc(cc1)-c1[nH]c2c(n1)cc(NC(=O)c1ccccc1)cc2)c1ccccc1
InChI:   InChI=1/C27H20N4O2/c32-26(19-7-3-1-4-8-19)28-21-13-11-18(12-14-21)25-30-23-16-15-22(17-24(23)31-25)29-27(33)20-9-5-2-6-10-20/h1-17H,(H,28,32)(H,29,33)(H,30,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.687 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.483 g/mol  logS: -8.43022  SlogP: 5.7345  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00782582  Sterimol/B1: 2.79088  Sterimol/B2: 2.99052  Sterimol/B3: 3.66344
  Sterimol/B4: 5.06479  Sterimol/L: 26.4855 
 
 Surface and Volume Properties
  Accessible surface: 751.298  Positive charged surface: 397.72  Negative charged surface: 353.578  Volume: 414.125
  Hydrophobic surface: 641.43  Hydrophilic surface: 109.868
 
 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.