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


ENAMINE-ZINC06553699

 MMsINC code: MMs01673352
Type: Neutral
Formula: C21H20F3N3O3
SMILES:   FC(F)(F)c1cc(NC(=O)CCC=2NC(=O)c3c(N=2)cccc3)c(OCCC)cc1
InChI:   InChI=1/C21H20F3N3O3/c1-2-11-30-17-8-7-13(21(22,23)24)12-16(17)26-19(28)10-9-18-25-15-6-4-3-5-14(15)20(29)27-18/h3-8,12H,2,9-11H2,1H3,(H,26,28)(H,25,27,29)

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)=81.5736 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.403 g/mol  logS: -5.58763  SlogP: 4.998  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0201994  Sterimol/B1: 2.54046  Sterimol/B2: 2.63132  Sterimol/B3: 3.60757
  Sterimol/B4: 10.8013  Sterimol/L: 17.697 
 
 Surface and Volume Properties
  Accessible surface: 696.936  Positive charged surface: 401.113  Negative charged surface: 295.823  Volume: 365.375
  Hydrophobic surface: 448.495  Hydrophilic surface: 248.441
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.