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


PEAKDALE-ZINC01736701

MMsINC code: MMs02614200

Type: Neutral
Formula: C20H17F3N4O
SMILES:   FC(F)(F)Oc1ccc(cc1)-c1cc(cnc1)-c1nc(nc(NCC=C)c1)C
InChI:   InChI=1/C20H17F3N4O/c1-3-8-25-19-10-18(26-13(2)27-19)16-9-15(11-24-12-16)14-4-6-17(7-5-14)28-20(21,22)23/h3-7,9-12H,1,8H2,2H3,(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)=84.2174 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.377 g/mol  logS: -5.63673  SlogP: 5.43042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00967233  Sterimol/B1: 2.10369  Sterimol/B2: 2.61367  Sterimol/B3: 2.87723
  Sterimol/B4: 9.02177  Sterimol/L: 20.9137 
 
 Surface and Volume Properties
  Accessible surface: 647.216  Positive charged surface: 332.716  Negative charged surface: 298.287  Volume: 345.125
  Hydrophobic surface: 389.731  Hydrophilic surface: 257.485
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 1

  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.