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


PUBCHEM-ZINC03725200

 MMsINC code: MMs03057716
Type: Neutral
Formula: C20H22ClF3N2O2
SMILES:   Clc1ccc(cc1C(N1CCNCC1)c1cc(OC)ccc1OC)C(F)(F)F
InChI:   InChI=1/C20H22ClF3N2O2/c1-27-14-4-6-18(28-2)16(12-14)19(26-9-7-25-8-10-26)15-11-13(20(22,23)24)3-5-17(15)21/h3-6,11-12,19,25H,7-10H2,1-2H3/t19-/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)=146.288 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: 0.283869  Sterimol/B1: 3.33256  Sterimol/B2: 4.7293  Sterimol/B3: 6.0168
  Sterimol/B4: 7.82437  Sterimol/L: 14.6665 
 
 Surface and Volume Properties
  Accessible surface: 605.407  Positive charged surface: 398.091  Negative charged surface: 207.316  Volume: 360.5
  Hydrophobic surface: 462.381  Hydrophilic surface: 143.026
 
 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


MMs03057717
PUBCHEM-ZINC03725200