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


CHEMBRIDGE-ZINC01227598

 MMsINC code: MMs00691320
Type: Neutral
Formula: C20H25ClN2O3
SMILES:   Clc1cc(N2CCN(CC2)Cc2cc(OC)c(OC)c(OC)c2)ccc1
InChI:   InChI=1/C20H25ClN2O3/c1-24-18-11-15(12-19(25-2)20(18)26-3)14-22-7-9-23(10-8-22)17-6-4-5-16(21)13-17/h4-6,11-13H,7-10,14H2,1-3H3

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)=179.619 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.884 g/mol  logS: -4.01235  SlogP: 3.9544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0936849  Sterimol/B1: 2.20411  Sterimol/B2: 2.57426  Sterimol/B3: 5.29549
  Sterimol/B4: 9.4526  Sterimol/L: 17.8531 
 
 Surface and Volume Properties
  Accessible surface: 657.474  Positive charged surface: 484.778  Negative charged surface: 172.696  Volume: 360.125
  Hydrophobic surface: 617.924  Hydrophilic surface: 39.55
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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:  
   

Ions/Tautomers related molecules


MMs00691321
CHEMBRIDGE-ZINC01227598