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


ENAMINE-ZINC00275073

 MMsINC code: MMs01227990
Type: Ionized
Formula: C13H20ClN4+
SMILES:   Clc1cc2nc([nH]c2cc1)NCC[NH+](CC)CC
InChI:   InChI=1/C13H19ClN4/c1-3-18(4-2)8-7-15-13-16-11-6-5-10(14)9-12(11)17-13/h5-6,9H,3-4,7-8H2,1-2H3,(H2,15,16,17)/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)=30.7631 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.784 g/mol  logS: -3.46499  SlogP: 1.5529  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0539118  Sterimol/B1: 2.17565  Sterimol/B2: 2.31458  Sterimol/B3: 4.74794
  Sterimol/B4: 6.23519  Sterimol/L: 16.7516 
 
 Surface and Volume Properties
  Accessible surface: 533.04  Positive charged surface: 339.599  Negative charged surface: 193.442  Volume: 266.75
  Hydrophobic surface: 398.346  Hydrophilic surface: 134.694
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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:


MMs01227988
ENAMINE-ZINC00275073