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


PEAKDALE-ZINC01498793

 MMsINC code: MMs02611027
Type: Neutral
Formula: C20H19F3N4O2
SMILES:   FC(F)(F)c1cc(ccc1)-c1nc(nc(NCC(OC)OC)c1)-c1ncccc1
InChI:   InChI=1/C20H19F3N4O2/c1-28-18(29-2)12-25-17-11-16(13-6-5-7-14(10-13)20(21,22)23)26-19(27-17)15-8-3-4-9-24-15/h3-11,18H,12H2,1-2H3,(H,25,26,27)

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)=109.725 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.392 g/mol  logS: -5.40952  SlogP: 4.5667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0376055  Sterimol/B1: 2.45225  Sterimol/B2: 5.52713  Sterimol/B3: 6.1144
  Sterimol/B4: 8.51921  Sterimol/L: 16.4104 
 
 Surface and Volume Properties
  Accessible surface: 674.783  Positive charged surface: 414.466  Negative charged surface: 255.126  Volume: 356.5
  Hydrophobic surface: 483.689  Hydrophilic surface: 191.094
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.