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


IBS-ZINC02393298

 MMsINC code: MMs01849369
Type: Neutral
Formula: C22H20F3N5
SMILES:   FC(F)(F)c1cc(N2CCN(CC2)c2ncnc3c2[nH]c2cc(ccc23)C)ccc1
InChI:   InChI=1/C22H20F3N5/c1-14-5-6-17-18(11-14)28-20-19(17)26-13-27-21(20)30-9-7-29(8-10-30)16-4-2-3-15(12-16)22(23,24)25/h2-6,11-13,28H,7-10H2,1H3

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)=190.345 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.431 g/mol  logS: -6.03285  SlogP: 5.07642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0359668  Sterimol/B1: 2.33866  Sterimol/B2: 3.01742  Sterimol/B3: 4.46727
  Sterimol/B4: 9.21489  Sterimol/L: 18.2281 
 
 Surface and Volume Properties
  Accessible surface: 648.658  Positive charged surface: 370.908  Negative charged surface: 272.737  Volume: 363.5
  Hydrophobic surface: 447.693  Hydrophilic surface: 200.965
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.