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


COMGENEX-ZINC04924268

MMsINC code: MMs01169564

Type: Neutral
Formula: C23H21ClN2O3
SMILES:   Clc1cc(ccc1)Cn1cccc1CN(C(=O)c1cc2OCOc2cc1)CC=C
InChI:   InChI=1/C23H21ClN2O3/c1-2-10-26(23(27)18-8-9-21-22(13-18)29-16-28-21)15-20-7-4-11-25(20)14-17-5-3-6-19(24)12-17/h2-9,11-13H,1,10,14-16H2

Download   format file 
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)=140.888 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.885 g/mol  logS: -4.63659  SlogP: 5.2797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165541  Sterimol/B1: 2.44868  Sterimol/B2: 4.4028  Sterimol/B3: 6.27174
  Sterimol/B4: 8.90667  Sterimol/L: 16.7616 
 
 Surface and Volume Properties
  Accessible surface: 650.664  Positive charged surface: 360.174  Negative charged surface: 290.49  Volume: 382.5
  Hydrophobic surface: 515.778  Hydrophilic surface: 134.886
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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:  
   

Ions/Tautomers related molecules: no related molecules available.