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


SIAL-ZINC05318772

 MMsINC code: MMs03929695
Type: Neutral
Formula: C21H21F3N2O2
SMILES:   FC(F)(F)c1n[nH]c(c1-c1ccccc1)-c1cc(CC)c(OC(C)C)cc1O
InChI:   InChI=1/C21H21F3N2O2/c1-4-13-10-15(16(27)11-17(13)28-12(2)3)19-18(14-8-6-5-7-9-14)20(26-25-19)21(22,23)24/h5-12,27H,4H2,1-3H3,(H,25,26)

Download   format file 
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)=113.275 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.405 g/mol  logS: -6.87049  SlogP: 6.12917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179783  Sterimol/B1: 2.41834  Sterimol/B2: 2.99106  Sterimol/B3: 6.2454
  Sterimol/B4: 7.39153  Sterimol/L: 15.4021 
 
 Surface and Volume Properties
  Accessible surface: 621.294  Positive charged surface: 350.183  Negative charged surface: 271.11  Volume: 351.875
  Hydrophobic surface: 383.698  Hydrophilic surface: 237.596
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: no related molecules available.