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PUBCHEM-ZINC06245113

 MMsINC code: MMs03634940
Type: Neutral
Formula: C25H20N2O4
SMILES:   O1CCOc2c1cc(NC(=O)c1cc(nc3c1cccc3)-c1ccc(OC)cc1)cc2
InChI:   InChI=1/C25H20N2O4/c1-29-18-9-6-16(7-10-18)22-15-20(19-4-2-3-5-21(19)27-22)25(28)26-17-8-11-23-24(14-17)31-13-12-30-23/h2-11,14-15H,12-13H2,1H3,(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.313 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.445 g/mol  logS: -6.63857  SlogP: 4.9339  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0153869  Sterimol/B1: 2.05893  Sterimol/B2: 2.60026  Sterimol/B3: 3.45559
  Sterimol/B4: 11.9706  Sterimol/L: 19.0866 
 
 Surface and Volume Properties
  Accessible surface: 692.107  Positive charged surface: 442.254  Negative charged surface: 239.039  Volume: 387
  Hydrophobic surface: 613.948  Hydrophilic surface: 78.159
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.