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CHEMBRIDGE-ZINC04679883

 MMsINC code: MMs00776278
Type: Neutral
Formula: C21H18N2O2
SMILES:   O(\N=C(/N)\c1ccccc1)C(=O)Cc1ccc(cc1)-c1ccccc1
InChI:   InChI=1/C21H18N2O2/c22-21(19-9-5-2-6-10-19)23-25-20(24)15-16-11-13-18(14-12-16)17-7-3-1-4-8-17/h1-14H,15H2,(H2,22,23)

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Potential Energy
Epot(MMFF94)=125.03 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.387 g/mol  logS: -6.41608  SlogP: 3.75977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0421285  Sterimol/B1: 3.62688  Sterimol/B2: 3.62756  Sterimol/B3: 3.69592
  Sterimol/B4: 5.74765  Sterimol/L: 20.4265 
 
 Surface and Volume Properties
  Accessible surface: 620.682  Positive charged surface: 335.761  Negative charged surface: 273.849  Volume: 326.875
  Hydrophobic surface: 520.781  Hydrophilic surface: 99.901
 
 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.