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CHEMBRIDGE-ZINC04699650

 MMsINC code: MMs00777730
Type: Ionized
Formula: C16H24ClN2O+
SMILES:   Clc1ccc(cc1)C[NH+]1CCC(CC1)C(=O)NC(C)C
InChI:   InChI=1/C16H23ClN2O/c1-12(2)18-16(20)14-7-9-19(10-8-14)11-13-3-5-15(17)6-4-13/h3-6,12,14H,7-11H2,1-2H3,(H,18,20)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.1035 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.834 g/mol  logS: -3.10208  SlogP: 1.9259  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0860718  Sterimol/B1: 2.98712  Sterimol/B2: 3.33526  Sterimol/B3: 4.64975
  Sterimol/B4: 6.40461  Sterimol/L: 17.2595 
 
 Surface and Volume Properties
  Accessible surface: 570.537  Positive charged surface: 371.27  Negative charged surface: 199.267  Volume: 303.5
  Hydrophobic surface: 475.844  Hydrophilic surface: 94.693
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs00777729
CHEMBRIDGE-ZINC04699650