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


ASINEX-ZINC04968247

 MMsINC code: MMs00417134
Type: Neutral
Formula: C21H23F3N5+
SMILES:   FC(F)(F)c1cc(ccc1)C([NH+]1CCCC1)c1nnnn1CCc1ccccc1
InChI:   InChI=1/C21H22F3N5/c22-21(23,24)18-10-6-9-17(15-18)19(28-12-4-5-13-28)20-25-26-27-29(20)14-11-16-7-2-1-3-8-16/h1-3,6-10,15,19H,4-5,11-14H2/p+1/t19-/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)=55.5716 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.444 g/mol  logS: -4.11455  SlogP: 3.37607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.207857  Sterimol/B1: 2.68955  Sterimol/B2: 5.28887  Sterimol/B3: 6.25974
  Sterimol/B4: 6.43466  Sterimol/L: 14.6514 
 
 Surface and Volume Properties
  Accessible surface: 598.92  Positive charged surface: 333.034  Negative charged surface: 231.781  Volume: 374.125
  Hydrophobic surface: 471.606  Hydrophilic surface: 127.314
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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:  
   

Ions/Tautomers related molecules


MMs00417135
ASINEX-ZINC04968247