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NCID-ZINC01572222

 MMsINC code: MMs02232046
Type: Neutral
Formula: C12H18ClN2+
SMILES:   Clc1cc(C)c(N\C(=[NH+]/C(C)C)\C)cc1
InChI:   InChI=1/C12H17ClN2/c1-8(2)14-10(4)15-12-6-5-11(13)7-9(12)3/h5-8H,1-4H3,(H,14,15)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.7958 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.743 g/mol  logS: -3.21389  SlogP: 1.96772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128183  Sterimol/B1: 2.75214  Sterimol/B2: 3.35516  Sterimol/B3: 3.89205
  Sterimol/B4: 7.01346  Sterimol/L: 12.5778 
 
 Surface and Volume Properties
  Accessible surface: 470.758  Positive charged surface: 273.047  Negative charged surface: 197.711  Volume: 236.125
  Hydrophobic surface: 410.734  Hydrophilic surface: 60.024
 
 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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Ions/Tautomers related molecules


MMs02232047
NCID-ZINC01572222