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


COMGENEX-ZINC06704746

 MMsINC code: MMs01189096
Type: Neutral
Formula: C22H23F3N2O2
SMILES:   FC(F)(F)c1ccccc1C(CC(=O)NCCOC)c1c2c(n(c1)C)cccc2
InChI:   InChI=1/C22H23F3N2O2/c1-27-14-18(16-8-4-6-10-20(16)27)17(13-21(28)26-11-12-29-2)15-7-3-5-9-19(15)22(23,24)25/h3-10,14,17H,11-13H2,1-2H3,(H,26,28)/t17-/m0/s1

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)=93.1688 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.432 g/mol  logS: -4.49996  SlogP: 5.1524  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.213853  Sterimol/B1: 2.36219  Sterimol/B2: 2.59647  Sterimol/B3: 7.70312
  Sterimol/B4: 8.35496  Sterimol/L: 16.9906 
 
 Surface and Volume Properties
  Accessible surface: 658.732  Positive charged surface: 436.429  Negative charged surface: 218.564  Volume: 372.875
  Hydrophobic surface: 549.699  Hydrophilic surface: 109.033
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.