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CHEMBRIDGE-ZINC04755354

 MMsINC code: MMs00784851
Type: Neutral
Formula: C17H18N2O2
SMILES:   O(\N=C(/N)\c1ccccc1)C(=O)CCCc1ccccc1
InChI:   InChI=1/C17H18N2O2/c18-17(15-11-5-2-6-12-15)19-21-16(20)13-7-10-14-8-3-1-4-9-14/h1-6,8-9,11-12H,7,10,13H2,(H2,18,19)

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Potential Energy
Epot(MMFF94)=86.1518 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.343 g/mol  logS: -4.38684  SlogP: 2.87297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0299534  Sterimol/B1: 3.44479  Sterimol/B2: 3.61718  Sterimol/B3: 3.61817
  Sterimol/B4: 5.51706  Sterimol/L: 18.9379 
 
 Surface and Volume Properties
  Accessible surface: 569.87  Positive charged surface: 342.781  Negative charged surface: 227.09  Volume: 286.375
  Hydrophobic surface: 464.389  Hydrophilic surface: 105.481
 
 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.