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PUBCHEM-ZINC00278243

 MMsINC code: MMs02649373
Type: Ionized
Formula: C17H18Cl2FN2+
SMILES:   Clc1cccc(Cl)c1C[NH+]1CCN(CC1)c1ccc(F)cc1
InChI:   InChI=1/C17H17Cl2FN2/c18-16-2-1-3-17(19)15(16)12-21-8-10-22(11-9-21)14-6-4-13(20)5-7-14/h1-7H,8-12H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.9224 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.249 g/mol  logS: -4.86609  SlogP: 3.304  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0709374  Sterimol/B1: 2.56755  Sterimol/B2: 3.57075  Sterimol/B3: 4.89328
  Sterimol/B4: 5.26795  Sterimol/L: 16.6876 
 
 Surface and Volume Properties
  Accessible surface: 555.283  Positive charged surface: 295.679  Negative charged surface: 259.604  Volume: 311
  Hydrophobic surface: 530.203  Hydrophilic surface: 25.08
 
 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:


MMs02649372
PUBCHEM-ZINC00278243