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PUBCHEM-ZINC05602913

 MMsINC code: MMs03321330
Type: Neutral
Formula: C17H15ClN2O
SMILES:   Clc1cc(ccc1)C(=O)N1CCN=C1Cc1ccccc1
InChI:   InChI=1/C17H15ClN2O/c18-15-8-4-7-14(12-15)17(21)20-10-9-19-16(20)11-13-5-2-1-3-6-13/h1-8,12H,9-11H2

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Potential Energy
Epot(MMFF94)=116.264 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.773 g/mol  logS: -4.6196  SlogP: 3.43697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0567622  Sterimol/B1: 3.60647  Sterimol/B2: 3.72173  Sterimol/B3: 4.73394
  Sterimol/B4: 4.81083  Sterimol/L: 16.4652 
 
 Surface and Volume Properties
  Accessible surface: 536.874  Positive charged surface: 301.773  Negative charged surface: 235.101  Volume: 281.5
  Hydrophobic surface: 496.892  Hydrophilic surface: 39.982
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.