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PUBCHEM-ZINC00505819

 MMsINC code: MMs02695077
Type: Neutral
Formula: C17H19ClN2O2
SMILES:   Clc1ccc(nc1)NC(=O)COc1ccc(cc1)C(CC)C
InChI:   InChI=1/C17H19ClN2O2/c1-3-12(2)13-4-7-15(8-5-13)22-11-17(21)20-16-9-6-14(18)10-19-16/h4-10,12H,3,11H2,1-2H3,(H,19,20,21)/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.8603 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.804 g/mol  logS: -5.23868  SlogP: 4.266  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0238778  Sterimol/B1: 2.41931  Sterimol/B2: 3.34992  Sterimol/B3: 4.82035
  Sterimol/B4: 5.01066  Sterimol/L: 20.4376 
 
 Surface and Volume Properties
  Accessible surface: 596.527  Positive charged surface: 356.375  Negative charged surface: 240.152  Volume: 306.75
  Hydrophobic surface: 481.609  Hydrophilic surface: 114.918
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.