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ASINEX-ZINC04205164

 MMsINC code: MMs00317635
Type: Tautomer
Formula: C13H14ClN2+
SMILES:   Clc1ccc(cc1)CNc1[nH+]c(ccc1)C
InChI:   InChI=1/C13H13ClN2/c1-10-3-2-4-13(16-10)15-9-11-5-7-12(14)8-6-11/h2-8H,9H2,1H3,(H,15,16)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.378 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.722 g/mol  logS: -3.02565  SlogP: 3.34102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0755714  Sterimol/B1: 2.37313  Sterimol/B2: 3.64077  Sterimol/B3: 3.65071
  Sterimol/B4: 6.11805  Sterimol/L: 15.1816 
 
 Surface and Volume Properties
  Accessible surface: 473.714  Positive charged surface: 266.752  Negative charged surface: 206.962  Volume: 233
  Hydrophobic surface: 421.89  Hydrophilic surface: 51.824
 
 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:


MMs00317634
ASINEX-ZINC04205164