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PUBCHEM-ZINC00237988

 MMsINC code: MMs02643796
Type: Ionized
Formula: C17H18Cl2FN2+
SMILES:   Clc1cc(Cl)ccc1C[NH+]1CCN(CC1)c1ccc(F)cc1
InChI:   InChI=1/C17H17Cl2FN2/c18-14-2-1-13(17(19)11-14)12-21-7-9-22(10-8-21)16-5-3-15(20)4-6-16/h1-6,11H,7-10,12H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.1623 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: 0.0722021  Sterimol/B1: 2.92192  Sterimol/B2: 3.58641  Sterimol/B3: 3.6199
  Sterimol/B4: 5.74068  Sterimol/L: 17.8204 
 
 Surface and Volume Properties
  Accessible surface: 561.851  Positive charged surface: 294.94  Negative charged surface: 266.911  Volume: 311.75
  Hydrophobic surface: 537.324  Hydrophilic surface: 24.527
 
 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:


MMs02643795
PUBCHEM-ZINC00237988