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


PUBCHEM-ZINC03725022

 MMsINC code: MMs03057652
Type: Neutral
Formula: C20H22ClF3N2O2
SMILES:   Clc1ccc(cc1C(F)(F)F)C(N1CCNCC1)c1cccc(OC)c1OC
InChI:   InChI=1/C20H22ClF3N2O2/c1-27-17-5-3-4-14(19(17)28-2)18(26-10-8-25-9-11-26)13-6-7-16(21)15(12-13)20(22,23)24/h3-7,12,18,25H,8-11H2,1-2H3/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)=135.19 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.855 g/mol  logS: -4.83161  SlogP: 4.7776  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.202197  Sterimol/B1: 3.5753  Sterimol/B2: 4.95566  Sterimol/B3: 5.25189
  Sterimol/B4: 7.86964  Sterimol/L: 14.2913 
 
 Surface and Volume Properties
  Accessible surface: 608.826  Positive charged surface: 391.662  Negative charged surface: 217.164  Volume: 359.875
  Hydrophobic surface: 477.418  Hydrophilic surface: 131.408
 
 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:  
   

Ions/Tautomers related molecules


MMs03057653
PUBCHEM-ZINC03725022