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CHEMBRIDGE-ZINC04811182

MMsINC code: MMs00789718

Type: Neutral
Formula: C22H21NO2
SMILES:   O(Cc1ccccc1)c1cc(ccc1)C(=O)NC(C)c1ccccc1
InChI:   InChI=1/C22H21NO2/c1-17(19-11-6-3-7-12-19)23-22(24)20-13-8-14-21(15-20)25-16-18-9-4-2-5-10-18/h2-15,17H,16H2,1H3,(H,23,24)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=81.2821 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.415 g/mol  logS: -5.4444  SlogP: 5.1185  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0453587  Sterimol/B1: 2.16067  Sterimol/B2: 2.23262  Sterimol/B3: 5.58989
  Sterimol/B4: 6.75439  Sterimol/L: 20.2629 
 
 Surface and Volume Properties
  Accessible surface: 644.765  Positive charged surface: 355.825  Negative charged surface: 288.94  Volume: 339.75
  Hydrophobic surface: 580.722  Hydrophilic surface: 64.043
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.