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


PUBCHEM-ZINC00277995

 MMsINC code: MMs02649310
Type: Ionized
Formula: C13H22ClN2+
SMILES:   Clc1ccc(cc1)C[NH+](CCN(C)C)CC
InChI:   InChI=1/C13H21ClN2/c1-4-16(10-9-15(2)3)11-12-5-7-13(14)8-6-12/h5-8H,4,9-11H2,1-3H3/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)=45.6038 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.786 g/mol  logS: -2.19133  SlogP: 1.5728  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.187948  Sterimol/B1: 2.47731  Sterimol/B2: 3.39536  Sterimol/B3: 4.1721
  Sterimol/B4: 9.02618  Sterimol/L: 13.0907 
 
 Surface and Volume Properties
  Accessible surface: 500.967  Positive charged surface: 354.338  Negative charged surface: 146.628  Volume: 262.125
  Hydrophobic surface: 465.457  Hydrophilic surface: 35.51
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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:  
   
Parent related molecule:


MMs02649309
PUBCHEM-ZINC00277995