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


ENAMINE-ZINC05200034

 MMsINC code: MMs01595912
Type: Neutral
Formula: C22H22F3N3O2
SMILES:   FC(F)(F)c1cc(NC(=O)CCc2c3c([nH]c2)cccc3)c(N2CCOCC2)cc1
InChI:   InChI=1/C22H22F3N3O2/c23-22(24,25)16-6-7-20(28-9-11-30-12-10-28)19(13-16)27-21(29)8-5-15-14-26-18-4-2-1-3-17(15)18/h1-4,6-7,13-14,26H,5,8-12H2,(H,27,29)

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)=154.465 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.431 g/mol  logS: -4.8636  SlogP: 4.90607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0816062  Sterimol/B1: 2.37067  Sterimol/B2: 4.32116  Sterimol/B3: 5.62708
  Sterimol/B4: 7.92472  Sterimol/L: 16.5616 
 
 Surface and Volume Properties
  Accessible surface: 680.194  Positive charged surface: 405.215  Negative charged surface: 270.714  Volume: 372.75
  Hydrophobic surface: 476.476  Hydrophilic surface: 203.718
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.