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


PUBCHEM-ZINC06080029

 MMsINC code: MMs03532627
Type: Ionized
Formula: C17H19F3N3+
SMILES:   FC(F)(F)c1ccccc1C([NH+]1CCNCC1)c1ncccc1
InChI:   InChI=1/C17H18F3N3/c18-17(19,20)14-6-2-1-5-13(14)16(15-7-3-4-8-22-15)23-11-9-21-10-12-23/h1-8,16,21H,9-12H2/p+1/t16-/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)=87.4569 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.354 g/mol  logS: -2.86695  SlogP: 2.0849  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.351437  Sterimol/B1: 2.54098  Sterimol/B2: 3.98787  Sterimol/B3: 6.408
  Sterimol/B4: 7.80793  Sterimol/L: 11.9947 
 
 Surface and Volume Properties
  Accessible surface: 517.352  Positive charged surface: 327.666  Negative charged surface: 189.687  Volume: 299.125
  Hydrophobic surface: 403.795  Hydrophilic surface: 113.557
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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:  
   
Parent related molecule:


MMs03532626
PUBCHEM-ZINC06080029