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


PUBCHEM-ZINC06268560

 MMsINC code: MMs03649373
Type: Neutral
Formula: C20H21F3N2O2
SMILES:   FC(F)(F)c1ccccc1C(N1CC(CCC1)C(O)=O)c1ncccc1C
InChI:   InChI=1/C20H21F3N2O2/c1-13-6-4-10-24-17(13)18(25-11-5-7-14(12-25)19(26)27)15-8-2-3-9-16(15)20(21,22)23/h2-4,6,8-10,14,18H,5,7,11-12H2,1H3,(H,26,27)/t14-,18+/m0/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)=97.2637 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.394 g/mol  logS: -3.44073  SlogP: 4.70182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.26942  Sterimol/B1: 2.36332  Sterimol/B2: 3.66416  Sterimol/B3: 6.74991
  Sterimol/B4: 7.54594  Sterimol/L: 14.0101 
 
 Surface and Volume Properties
  Accessible surface: 563.065  Positive charged surface: 336.132  Negative charged surface: 226.933  Volume: 336.25
  Hydrophobic surface: 407.059  Hydrophilic surface: 156.006
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.