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CHEMBRIDGE-ZINC04905491

 MMsINC code: MMs00810288
Type: Neutral
Formula: C22H20N2O2
SMILES:   O(\N=C(/N)\c1ccccc1)C(=O)CC(c1ccccc1)c1ccccc1
InChI:   InChI=1/C22H20N2O2/c23-22(19-14-8-3-9-15-19)24-26-21(25)16-20(17-10-4-1-5-11-17)18-12-6-2-7-13-18/h1-15,20H,16H2,(H2,23,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.269 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.414 g/mol  logS: -5.51408  SlogP: 4.0723  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0825266  Sterimol/B1: 2.44772  Sterimol/B2: 3.31107  Sterimol/B3: 5.34118
  Sterimol/B4: 7.96743  Sterimol/L: 18.2247 
 
 Surface and Volume Properties
  Accessible surface: 638.702  Positive charged surface: 367.57  Negative charged surface: 271.132  Volume: 343.875
  Hydrophobic surface: 546.939  Hydrophilic surface: 91.763
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.