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


ENAMINE-ZINC06590424

 MMsINC code: MMs01681628
Type: Neutral
Formula: C17H24F3N5O2
SMILES:   FC(F)(F)c1ccc(nc1)N1CCN(CC1)CC(=O)NC(=O)NC(CC)C
InChI:   InChI=1/C17H24F3N5O2/c1-3-12(2)22-16(27)23-15(26)11-24-6-8-25(9-7-24)14-5-4-13(10-21-14)17(18,19)20/h4-5,10,12H,3,6-9,11H2,1-2H3,(H2,22,23,26,27)/t12-/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)=111.864 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.406 g/mol  logS: -2.72598  SlogP: 2.1582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0342837  Sterimol/B1: 2.4652  Sterimol/B2: 3.66535  Sterimol/B3: 4.90537
  Sterimol/B4: 5.25439  Sterimol/L: 20.7222 
 
 Surface and Volume Properties
  Accessible surface: 652.463  Positive charged surface: 431.943  Negative charged surface: 220.52  Volume: 345
  Hydrophobic surface: 404.135  Hydrophilic surface: 248.328
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs01681629
ENAMINE-ZINC06590424