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


ENAMINE-ZINC06650933

MMsINC code: MMs01691771

Type: Tautomer
Formula: C16H22ClN3
SMILES:   Clc1n(nc(C)c1CNCc1ccccc1)CC(C)C
InChI:   InChI=1/C16H22ClN3/c1-12(2)11-20-16(17)15(13(3)19-20)10-18-9-14-7-5-4-6-8-14/h4-8,12,18H,9-11H2,1-3H3

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)=45.2836 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.826 g/mol  logS: -3.31302  SlogP: 4.58992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0998271  Sterimol/B1: 2.43927  Sterimol/B2: 2.65319  Sterimol/B3: 5.45021
  Sterimol/B4: 8.28517  Sterimol/L: 15.2316 
 
 Surface and Volume Properties
  Accessible surface: 561.643  Positive charged surface: 349.025  Negative charged surface: 212.618  Volume: 300.375
  Hydrophobic surface: 490.374  Hydrophilic surface: 71.269
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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:


MMs01691770
ENAMINE-ZINC06650933