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


ASINEX-ZINC05019953

 MMsINC code: MMs00438016
Type: Neutral
Formula: C21H26Cl2N2O3
SMILES:   Clc1cc(cc(OC)c1OCc1ccc(Cl)cc1)CNCCN1CCOCC1
InChI:   InChI=1/C21H26Cl2N2O3/c1-26-20-13-17(14-24-6-7-25-8-10-27-11-9-25)12-19(23)21(20)28-15-16-2-4-18(22)5-3-16/h2-5,12-13,24H,6-11,14-15H2,1H3

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)=109.861 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.356 g/mol  logS: -4.65199  SlogP: 4.5356  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0311658  Sterimol/B1: 2.3119  Sterimol/B2: 3.50856  Sterimol/B3: 3.81638
  Sterimol/B4: 8.27596  Sterimol/L: 22.9216 
 
 Surface and Volume Properties
  Accessible surface: 728.337  Positive charged surface: 488.974  Negative charged surface: 239.363  Volume: 399
  Hydrophobic surface: 677.917  Hydrophilic surface: 50.42
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs00438017
ASINEX-ZINC05019953