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


PUBCHEM-ZINC05614098

 MMsINC code: MMs03324844
Type: Neutral
Formula: C21H21F3N2O3
SMILES:   FC(F)(F)C1(O)NC(=O)NC(C1C(=O)c1ccccc1)c1ccc(cc1)C(C)C
InChI:   InChI=1/C21H21F3N2O3/c1-12(2)13-8-10-14(11-9-13)17-16(18(27)15-6-4-3-5-7-15)20(29,21(22,23)24)26-19(28)25-17/h3-12,16-17,29H,1-2H3,(H2,25,26,28)/t16-,17-,20+/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)=73.8421 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.404 g/mol  logS: -5.81757  SlogP: 4.4293  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16793  Sterimol/B1: 3.91619  Sterimol/B2: 4.20873  Sterimol/B3: 5.53104
  Sterimol/B4: 5.83678  Sterimol/L: 14.8928 
 
 Surface and Volume Properties
  Accessible surface: 585.337  Positive charged surface: 324.549  Negative charged surface: 260.788  Volume: 355.375
  Hydrophobic surface: 347.116  Hydrophilic surface: 238.221
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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: no related molecules available.