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NCID-ZINC01713940

 MMsINC code: MMs02340307
Type: Tautomer
Formula: C14H16ClN2+
SMILES:   Clc1ccc(cc1)CN(CC)c1[nH+]cccc1
InChI:   InChI=1/C14H15ClN2/c1-2-17(14-5-3-4-10-16-14)11-12-6-8-13(15)9-7-12/h3-10H,2,11H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.2213 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.749 g/mol  logS: -3.17042  SlogP: 3.447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.206874  Sterimol/B1: 2.38689  Sterimol/B2: 3.27067  Sterimol/B3: 4.54048
  Sterimol/B4: 7.93701  Sterimol/L: 12.8386 
 
 Surface and Volume Properties
  Accessible surface: 473.065  Positive charged surface: 279.625  Negative charged surface: 193.44  Volume: 252.125
  Hydrophobic surface: 412.597  Hydrophilic surface: 60.468
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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:


MMs02340306
NCID-ZINC01713940