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


ENAMINE-ZINC03206166

 MMsINC code: MMs01306026
Type: Ionized
Formula: C21H24F3N2O2+
SMILES:   FC(F)(F)c1cc(ccc1)C(=O)NC(C([NH+]1CCOCC1)c1ccccc1)C
InChI:   InChI=1/C21H23F3N2O2/c1-15(25-20(27)17-8-5-9-18(14-17)21(22,23)24)19(16-6-3-2-4-7-16)26-10-12-28-13-11-26/h2-9,14-15,19H,10-13H2,1H3,(H,25,27)/p+1/t15-,19+/m1/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)=103.884 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.429 g/mol  logS: -4.84765  SlogP: 2.8871  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134352  Sterimol/B1: 2.30296  Sterimol/B2: 4.49899  Sterimol/B3: 6.47369
  Sterimol/B4: 6.9221  Sterimol/L: 16.1037 
 
 Surface and Volume Properties
  Accessible surface: 620.753  Positive charged surface: 365.052  Negative charged surface: 255.702  Volume: 366.375
  Hydrophobic surface: 445.963  Hydrophilic surface: 174.79
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:  
   
Parent related molecule:


MMs01306025
ENAMINE-ZINC03206166