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


PUBCHEM-ZINC03688014

 MMsINC code: MMs03042443
Type: Ionized
Formula: C21H24F3N2O2+
SMILES:   FC(F)(F)c1cc2c([nH]c(-c3ccc(OC)cc3OC)c2CCCC[NH3+])cc1
InChI:   InChI=1/C21H23F3N2O2/c1-27-14-7-8-16(19(12-14)28-2)20-15(5-3-4-10-25)17-11-13(21(22,23)24)6-9-18(17)26-20/h6-9,11-12,26H,3-5,10,25H2,1-2H3/p+1

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)=68.1923 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.429 g/mol  logS: -5.33281  SlogP: 4.74697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.183516  Sterimol/B1: 2.44204  Sterimol/B2: 5.56269  Sterimol/B3: 7.27722
  Sterimol/B4: 8.13557  Sterimol/L: 17.1261 
 
 Surface and Volume Properties
  Accessible surface: 676.667  Positive charged surface: 466.087  Negative charged surface: 205.636  Volume: 365.75
  Hydrophobic surface: 463.427  Hydrophilic surface: 213.24
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs03042442
PUBCHEM-ZINC03688014