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PUBCHEM-ZINC06710183

 MMsINC code: MMs03845610
Type: Neutral
Formula: C17H19ClN2O2
SMILES:   Clc1cc(cc(OC)c1OCC=C)CNCc1ncccc1
InChI:   InChI=1/C17H19ClN2O2/c1-3-8-22-17-15(18)9-13(10-16(17)21-2)11-19-12-14-6-4-5-7-20-14/h3-7,9-10,19H,1,8,11-12H2,2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.5209 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.804 g/mol  logS: -3.11934  SlogP: 4.131  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0663957  Sterimol/B1: 2.30283  Sterimol/B2: 3.70671  Sterimol/B3: 3.95387
  Sterimol/B4: 8.37357  Sterimol/L: 18.4264 
 
 Surface and Volume Properties
  Accessible surface: 610.915  Positive charged surface: 398.083  Negative charged surface: 212.832  Volume: 310.25
  Hydrophobic surface: 505.188  Hydrophilic surface: 105.727
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs03845611
PUBCHEM-ZINC06710183