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


COMGENEX-ZINC04156695

 MMsINC code: MMs01129591
Type: Neutral
Formula: C18H19F3N4O2
SMILES:   FC(F)(F)c1cc(ccc1)CC=1NC(=O)C2=C(N=1)CCN(C2)C(=O)NCC
InChI:   InChI=1/C18H19F3N4O2/c1-2-22-17(27)25-7-6-14-13(10-25)16(26)24-15(23-14)9-11-4-3-5-12(8-11)18(19,20)21/h3-5,8H,2,6-7,9-10H2,1H3,(H,22,27)(H,23,24,26)

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)=25.6597 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.37 g/mol  logS: -4.12668  SlogP: 2.77697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0905625  Sterimol/B1: 3.79235  Sterimol/B2: 4.57821  Sterimol/B3: 4.72451
  Sterimol/B4: 4.80919  Sterimol/L: 17.5549 
 
 Surface and Volume Properties
  Accessible surface: 616.001  Positive charged surface: 374.721  Negative charged surface: 241.28  Volume: 327.125
  Hydrophobic surface: 372.19  Hydrophilic surface: 243.811
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.