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CHEMBRIDGE-ZINC04638239

 MMsINC code: MMs00773882
Type: Neutral
Formula: C16H19NO2
SMILES:   OC=1CCC(=O)C=1/C(=N/CCc1ccccc1)/CC
InChI:   InChI=1/C16H19NO2/c1-2-13(16-14(18)8-9-15(16)19)17-11-10-12-6-4-3-5-7-12/h3-7,18H,2,8-11H2,1H3/b17-13+

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Potential Energy
Epot(MMFF94)=66.3619 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.333 g/mol  logS: -2.48868  SlogP: 3.25507  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0522757  Sterimol/B1: 2.15873  Sterimol/B2: 2.52552  Sterimol/B3: 4.32523
  Sterimol/B4: 6.6254  Sterimol/L: 15.635 
 
 Surface and Volume Properties
  Accessible surface: 516.414  Positive charged surface: 333.693  Negative charged surface: 182.721  Volume: 268
  Hydrophobic surface: 412.292  Hydrophilic surface: 104.122
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.