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


CHEMSTAR-ZINC04020237

 MMsINC code: MMs01088821
Type: Ionized
Formula: C15H18F3N2O+
SMILES:   FC(F)(F)C(=O)N1C2C(c3cc(ccc13)C)C[NH+](CC2)C
InChI:   InChI=1/C15H17F3N2O/c1-9-3-4-12-10(7-9)11-8-19(2)6-5-13(11)20(12)14(21)15(16,17)18/h3-4,7,11,13H,5-6,8H2,1-2H3/p+1/t11-,13+/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)=92.9698 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.316 g/mol  logS: -3.32043  SlogP: 1.69442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0608124  Sterimol/B1: 2.75118  Sterimol/B2: 3.17366  Sterimol/B3: 3.38209
  Sterimol/B4: 8.38109  Sterimol/L: 12.853 
 
 Surface and Volume Properties
  Accessible surface: 487.454  Positive charged surface: 303.11  Negative charged surface: 184.345  Volume: 268.125
  Hydrophobic surface: 324.038  Hydrophilic surface: 163.416
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs01088820
CHEMSTAR-ZINC04020237