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


PUBCHEM-ZINC03740496

 MMsINC code: MMs03066358
Type: Neutral
Formula: C20H20ClF3N2O
SMILES:   Clc1c2c([nH]c(-c3cc(OC)ccc3)c2CCCCN)c(cc1)C(F)(F)F
InChI:   InChI=1/C20H20ClF3N2O/c1-27-13-6-4-5-12(11-13)18-14(7-2-3-10-25)17-16(21)9-8-15(19(17)26-18)20(22,23)24/h4-6,8-9,11,26H,2-3,7,10,25H2,1H3

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)=80.6071 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.84 g/mol  logS: -6.04111  SlogP: 6.10857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114758  Sterimol/B1: 2.10659  Sterimol/B2: 2.30208  Sterimol/B3: 5.11312
  Sterimol/B4: 10.8793  Sterimol/L: 14.5139 
 
 Surface and Volume Properties
  Accessible surface: 628.54  Positive charged surface: 354.745  Negative charged surface: 269.426  Volume: 348.75
  Hydrophobic surface: 440.649  Hydrophilic surface: 187.891
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs03066359
PUBCHEM-ZINC03740496