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ASINEX-ZINC04124859

 MMsINC code: MMs00305802
Type: Tautomer
Formula: C13H14ClN2+
SMILES:   Clc1ccc(cc1)CNc1[nH+]ccc(c1)C
InChI:   InChI=1/C13H13ClN2/c1-10-6-7-15-13(8-10)16-9-11-2-4-12(14)5-3-11/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)=38.5842 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.722 g/mol  logS: -3.18618  SlogP: 3.34102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0743252  Sterimol/B1: 2.32907  Sterimol/B2: 3.63702  Sterimol/B3: 3.65421
  Sterimol/B4: 6.06866  Sterimol/L: 15.6687 
 
 Surface and Volume Properties
  Accessible surface: 479.478  Positive charged surface: 286.798  Negative charged surface: 192.681  Volume: 231.75
  Hydrophobic surface: 405.812  Hydrophilic surface: 73.666
 
 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:


MMs00305801
ASINEX-ZINC04124859