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CHEMBRIDGE-ZINC00995297

 MMsINC code: MMs00650954
Type: Neutral
Formula: C25H20N2O3
SMILES:   O1CCOc2c1cc(NC(=O)c1cc(nc3c1cccc3)-c1ccc(cc1)C)cc2
InChI:   InChI=1/C25H20N2O3/c1-16-6-8-17(9-7-16)22-15-20(19-4-2-3-5-21(19)27-22)25(28)26-18-10-11-23-24(14-18)30-13-12-29-23/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)=136.334 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.446 g/mol  logS: -7.06211  SlogP: 5.23372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0154055  Sterimol/B1: 2.40298  Sterimol/B2: 2.60502  Sterimol/B3: 3.44509
  Sterimol/B4: 11.0142  Sterimol/L: 19.3975 
 
 Surface and Volume Properties
  Accessible surface: 669.179  Positive charged surface: 406.513  Negative charged surface: 253.068  Volume: 376.875
  Hydrophobic surface: 602.276  Hydrophilic surface: 66.903
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.