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


COMGENEX-ZINC06773110

MMsINC code: MMs01204985

Type: Neutral
Formula: C20H18F3N3O2
SMILES:   FC(F)(F)c1ccc(cc1)-c1nc(on1)CCNC(=O)CCc1ccccc1
InChI:   InChI=1/C20H18F3N3O2/c21-20(22,23)16-9-7-15(8-10-16)19-25-18(28-26-19)12-13-24-17(27)11-6-14-4-2-1-3-5-14/h1-5,7-10H,6,11-13H2,(H,24,27)

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)=80.8223 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.377 g/mol  logS: -6.15917  SlogP: 4.35834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0193542  Sterimol/B1: 3.24099  Sterimol/B2: 3.49417  Sterimol/B3: 3.62272
  Sterimol/B4: 4.95565  Sterimol/L: 23.1629 
 
 Surface and Volume Properties
  Accessible surface: 671.782  Positive charged surface: 341.16  Negative charged surface: 330.622  Volume: 343.125
  Hydrophobic surface: 472.232  Hydrophilic surface: 199.55
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.