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


IFLAB-ZINC03866646

MMsINC code: MMs02006071

Type: Neutral
Formula: C13H18ClN2+
SMILES:   Clc1cccc(NC2=[NH+]CCCCC2)c1C
InChI:   InChI=1/C13H17ClN2/c1-10-11(14)6-5-7-12(10)16-13-8-3-2-4-9-15-13/h5-7H,2-4,8-9H2,1H3,(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)=30.2944 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.754 g/mol  logS: -3.18818  SlogP: 2.11342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0931591  Sterimol/B1: 2.05347  Sterimol/B2: 3.09059  Sterimol/B3: 3.79161
  Sterimol/B4: 6.71371  Sterimol/L: 13.6998 
 
 Surface and Volume Properties
  Accessible surface: 458.207  Positive charged surface: 303.026  Negative charged surface: 155.181  Volume: 240.25
  Hydrophobic surface: 420.199  Hydrophilic surface: 38.008
 
 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


MMs02006072
IFLAB-ZINC03866646