logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


NCID-ZINC05648728

 MMsINC code: MMs02483078
Type: Neutral
Formula: C13H18ClN2+
SMILES:   Clc1cc(N\C(=[NH+]\C(C)(C)C)\C=C)ccc1
InChI:   InChI=1/C13H17ClN2/c1-5-12(16-13(2,3)4)15-11-8-6-7-10(14)9-11/h5-9H,1H2,2-4H3,(H,15,16)/p+1

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=33.3516 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.754 g/mol  logS: -3.8695  SlogP: 2.2155  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140122  Sterimol/B1: 2.37159  Sterimol/B2: 4.38063  Sterimol/B3: 5.2006
  Sterimol/B4: 5.975  Sterimol/L: 12.1687 
 
 Surface and Volume Properties
  Accessible surface: 476.674  Positive charged surface: 266.362  Negative charged surface: 210.312  Volume: 248.5
  Hydrophobic surface: 379.309  Hydrophilic surface: 97.365
 
 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
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs02483079
NCID-ZINC05648728