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


ASINEX-ZINC04952942

 MMsINC code: MMs00412008
Type: Neutral
Formula: C17H18F4N4O2
SMILES:   Fc1ccc(cc1)C1Nc2n(ncc2C(=O)NCCOC)C(C1)C(F)(F)F
InChI:   InChI=1/C17H18F4N4O2/c1-27-7-6-22-16(26)12-9-23-25-14(17(19,20)21)8-13(24-15(12)25)10-2-4-11(18)5-3-10/h2-5,9,13-14,24H,6-8H2,1H3,(H,22,26)/t13-,14-/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)=126.221 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.349 g/mol  logS: -3.6079  SlogP: 3.6696  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0948512  Sterimol/B1: 3.04308  Sterimol/B2: 4.63576  Sterimol/B3: 4.88865
  Sterimol/B4: 5.99151  Sterimol/L: 16.5938 
 
 Surface and Volume Properties
  Accessible surface: 592.956  Positive charged surface: 361.045  Negative charged surface: 231.911  Volume: 319.875
  Hydrophobic surface: 424.378  Hydrophilic surface: 168.578
 
 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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.