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


ASINEX-ZINC04968358

 MMsINC code: MMs00417305
Type: Ionized
Formula: C19H25F3N5O+
SMILES:   FC(F)(F)c1ccc(cc1)C([NH+]1CCC(O)CC1)c1nnnn1C1CCCC1
InChI:   InChI=1/C19H24F3N5O/c20-19(21,22)14-7-5-13(6-8-14)17(26-11-9-16(28)10-12-26)18-23-24-25-27(18)15-3-1-2-4-15/h5-8,15-17,28H,1-4,9-12H2/p+1/t17-/m1/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)=46.18 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.437 g/mol  logS: -3.03856  SlogP: 2.4385  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124315  Sterimol/B1: 2.44885  Sterimol/B2: 5.59897  Sterimol/B3: 5.69912
  Sterimol/B4: 6.83613  Sterimol/L: 15.1842 
 
 Surface and Volume Properties
  Accessible surface: 614.751  Positive charged surface: 362.155  Negative charged surface: 219.205  Volume: 356.625
  Hydrophobic surface: 431.35  Hydrophilic surface: 183.401
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:


MMs00417304
ASINEX-ZINC04968358