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


COMGENEX-ZINC06868853

 MMsINC code: MMs01217233
Type: Tautomer
Formula: C21H25ClN2O3
SMILES:   Clc1cc(ccc1)C(=O)NCC1N(CCc2c1cc(OC)c(OC)c2)CC
InChI:   InChI=1/C21H25ClN2O3/c1-4-24-9-8-14-11-19(26-2)20(27-3)12-17(14)18(24)13-23-21(25)15-6-5-7-16(22)10-15/h5-7,10-12,18H,4,8-9,13H2,1-3H3,(H,23,25)/t18-/m1/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)=110.124 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.895 g/mol  logS: -4.54293  SlogP: 3.80177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.375672  Sterimol/B1: 2.28567  Sterimol/B2: 5.2867  Sterimol/B3: 5.62572
  Sterimol/B4: 9.56152  Sterimol/L: 14.1751 
 
 Surface and Volume Properties
  Accessible surface: 645.909  Positive charged surface: 429.078  Negative charged surface: 216.831  Volume: 370.875
  Hydrophobic surface: 577.005  Hydrophilic surface: 68.904
 
 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:


MMs01217232
COMGENEX-ZINC06868853