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


PUBCHEM-ZINC00755384

 MMsINC code: MMs02737708
Type: Neutral
Formula: C21H19F3N4O
SMILES:   FC(F)(F)C(=O)N1CCN(CC1)c1nc(c2cc(ccc2n1)C)-c1ccccc1
InChI:   InChI=1/C21H19F3N4O/c1-14-7-8-17-16(13-14)18(15-5-3-2-4-6-15)26-20(25-17)28-11-9-27(10-12-28)19(29)21(22,23)24/h2-8,13H,9-12H2,1H3

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)=158.894 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.404 g/mol  logS: -6.83108  SlogP: 4.23602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0580325  Sterimol/B1: 3.28589  Sterimol/B2: 3.40029  Sterimol/B3: 4.12554
  Sterimol/B4: 8.83932  Sterimol/L: 16.5018 
 
 Surface and Volume Properties
  Accessible surface: 633.925  Positive charged surface: 355.588  Negative charged surface: 271.379  Volume: 352.25
  Hydrophobic surface: 463.738  Hydrophilic surface: 170.187
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.