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


ASINEX-ZINC00919400

 MMsINC code: MMs00220284
Type: Neutral
Formula: C20H19F3N4O3
SMILES:   FC(F)(F)C1n2nc(cc2NC(C1)c1occc1)C(=O)Nc1ccc(OC)cc1C
InChI:   InChI=1/C20H19F3N4O3/c1-11-8-12(29-2)5-6-13(11)25-19(28)15-10-18-24-14(16-4-3-7-30-16)9-17(20(21,22)23)27(18)26-15/h3-8,10,14,17,24H,9H2,1-2H3,(H,25,28)/t14-,17+/m0/s1

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)=99.2301 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.391 g/mol  logS: -5.10948  SlogP: 5.31662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0260706  Sterimol/B1: 2.41712  Sterimol/B2: 2.44824  Sterimol/B3: 4.70997
  Sterimol/B4: 6.92894  Sterimol/L: 21.2912 
 
 Surface and Volume Properties
  Accessible surface: 664.609  Positive charged surface: 367.595  Negative charged surface: 297.014  Volume: 358
  Hydrophobic surface: 487.284  Hydrophilic surface: 177.325
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.