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


PUBCHEM-ZINC03740494

 MMsINC code: MMs03066354
Type: Neutral
Formula: C21H22ClF3N2O
SMILES:   Clc1c2c([nH]c(-c3ccc(OCC)cc3)c2CCCCN)c(cc1)C(F)(F)F
InChI:   InChI=1/C21H22ClF3N2O/c1-2-28-14-8-6-13(7-9-14)19-15(5-3-4-12-26)18-17(22)11-10-16(20(18)27-19)21(23,24)25/h6-11,27H,2-5,12,26H2,1H3

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)=78.6853 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.867 g/mol  logS: -6.36832  SlogP: 6.49867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0767207  Sterimol/B1: 3.18237  Sterimol/B2: 4.13883  Sterimol/B3: 4.93433
  Sterimol/B4: 9.16872  Sterimol/L: 16.9072 
 
 Surface and Volume Properties
  Accessible surface: 663.113  Positive charged surface: 367.825  Negative charged surface: 290.877  Volume: 366.75
  Hydrophobic surface: 455.238  Hydrophilic surface: 207.875
 
 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


MMs03066355
PUBCHEM-ZINC03740494