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PUBCHEM-ZINC06710183

 MMsINC code: MMs03845611
Type: Ionized
Formula: C17H20ClN2O2+
SMILES:   Clc1cc(cc(OC)c1OCC=C)C[NH2+]Cc1ncccc1
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/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.8616 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.812 g/mol  logS: -3.09495  SlogP: 3.1048  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0630872  Sterimol/B1: 2.38444  Sterimol/B2: 2.52223  Sterimol/B3: 4.99223
  Sterimol/B4: 7.61273  Sterimol/L: 18.8098 
 
 Surface and Volume Properties
  Accessible surface: 613.262  Positive charged surface: 409.437  Negative charged surface: 203.826  Volume: 314.375
  Hydrophobic surface: 512.409  Hydrophilic surface: 100.853
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03845610
PUBCHEM-ZINC06710183