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


ASINEX-ZINC00918111

 MMsINC code: MMs00219688
Type: Neutral
Formula: C21H15F3N4O2
SMILES:   FC(F)(F)C=1n2nc(cc2N=C(C=1)c1occc1)C(=O)N1CCc2c(C1)cccc2
InChI:   InChI=1/C21H15F3N4O2/c22-21(23,24)18-10-15(17-6-3-9-30-17)25-19-11-16(26-28(18)19)20(29)27-8-7-13-4-1-2-5-14(13)12-27/h1-6,9-11H,7-8,12H2

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)=97.1939 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.371 g/mol  logS: -5.94933  SlogP: 4.89847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0406658  Sterimol/B1: 2.097  Sterimol/B2: 3.33116  Sterimol/B3: 5.18172
  Sterimol/B4: 6.86142  Sterimol/L: 18.1668 
 
 Surface and Volume Properties
  Accessible surface: 621.477  Positive charged surface: 293.213  Negative charged surface: 328.264  Volume: 349.5
  Hydrophobic surface: 467.306  Hydrophilic surface: 154.171
 
 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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.