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


ASINEX-ZINC02466262

 MMsINC code: MMs00272014
Type: Tautomer
Formula: C23H22Cl2N2
SMILES:   Clc1cc(Cl)ccc1CCNCc1cc2c3c(n(c2cc1)CC)cccc3
InChI:   InChI=1/C23H22Cl2N2/c1-2-27-22-6-4-3-5-19(22)20-13-16(7-10-23(20)27)15-26-12-11-17-8-9-18(24)14-21(17)25/h3-10,13-14,26H,2,11-12,15H2,1H3

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)=62.916 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.349 g/mol  logS: -6.78113  SlogP: 6.98627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0320068  Sterimol/B1: 2.14983  Sterimol/B2: 2.32984  Sterimol/B3: 4.85485
  Sterimol/B4: 8.29317  Sterimol/L: 20.449 
 
 Surface and Volume Properties
  Accessible surface: 683.071  Positive charged surface: 345.819  Negative charged surface: 325.599  Volume: 384.25
  Hydrophobic surface: 638.972  Hydrophilic surface: 44.099
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   
Parent related molecule:


MMs00272013
ASINEX-ZINC02466262