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PUBCHEM-ZINC00241946

 MMsINC code: MMs02644852
Type: Ionized
Formula: C17H19Cl2N2+
SMILES:   Clc1ccccc1C[NH+]1CCN(CC1)c1cc(Cl)ccc1
InChI:   InChI=1/C17H18Cl2N2/c18-15-5-3-6-16(12-15)21-10-8-20(9-11-21)13-14-4-1-2-7-17(14)19/h1-7,12H,8-11,13H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.0484 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.259 g/mol  logS: -4.57111  SlogP: 3.1649  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0720733  Sterimol/B1: 2.95413  Sterimol/B2: 3.29132  Sterimol/B3: 3.9127
  Sterimol/B4: 5.8117  Sterimol/L: 16.9144 
 
 Surface and Volume Properties
  Accessible surface: 558.155  Positive charged surface: 307.824  Negative charged surface: 250.331  Volume: 310.125
  Hydrophobic surface: 531.983  Hydrophilic surface: 26.172
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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:


MMs02644851
PUBCHEM-ZINC00241946