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CHEMBRIDGE-ZINC01149215

 MMsINC code: MMs00672102
Type: Neutral
Formula: C25H22N2O3
SMILES:   O=C1N(C(=O)c2c3c1cccc3ccc2)c1cc(ccc1)C(=O)NC1CCCCC1
InChI:   InChI=1/C25H22N2O3/c28-23(26-18-10-2-1-3-11-18)17-9-4-12-19(15-17)27-24(29)20-13-5-7-16-8-6-14-21(22(16)20)25(27)30/h4-9,12-15,18H,1-3,10-11H2,(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.159 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.462 g/mol  logS: -7.25374  SlogP: 4.7029  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0686587  Sterimol/B1: 2.38641  Sterimol/B2: 4.16812  Sterimol/B3: 4.90063
  Sterimol/B4: 6.67837  Sterimol/L: 19.4555 
 
 Surface and Volume Properties
  Accessible surface: 663.676  Positive charged surface: 401.557  Negative charged surface: 252.695  Volume: 381.5
  Hydrophobic surface: 568.616  Hydrophilic surface: 95.06
 
 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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.