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


COMGENEX-ZINC06802282

 MMsINC code: MMs01211720
Type: Tautomer
Formula: C22H25ClN2O3
SMILES:   Clc1cc(ccc1)C(=O)NCC1N(CCc2c1cc(OC)c(OC)c2)CC=C
InChI:   InChI=1/C22H25ClN2O3/c1-4-9-25-10-8-15-12-20(27-2)21(28-3)13-18(15)19(25)14-24-22(26)16-6-5-7-17(23)11-16/h4-7,11-13,19H,1,8-10,14H2,2-3H3,(H,24,26)/t19-/m0/s1

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)=115.054 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.906 g/mol  logS: -4.71195  SlogP: 3.96787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.345213  Sterimol/B1: 3.73076  Sterimol/B2: 3.98472  Sterimol/B3: 7.12973
  Sterimol/B4: 7.32592  Sterimol/L: 14.3447 
 
 Surface and Volume Properties
  Accessible surface: 668.33  Positive charged surface: 425.916  Negative charged surface: 242.414  Volume: 384.25
  Hydrophobic surface: 572.594  Hydrophilic surface: 95.736
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs01211719
COMGENEX-ZINC06802282