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


ASINEX-ZINC04968270

 MMsINC code: MMs00417162
Type: Neutral
Formula: C20H27F3N5+
SMILES:   FC(F)(F)c1cc(ccc1)C([NH+]1CC(CCC1)C)c1nnnn1C1CCCC1
InChI:   InChI=1/C20H26F3N5/c1-14-6-5-11-27(13-14)18(15-7-4-8-16(12-15)20(21,22)23)19-24-25-26-28(19)17-9-2-3-10-17/h4,7-8,12,14,17-18H,2-3,5-6,9-11,13H2,1H3/p+1/t14-,18+/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)=46.9424 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.465 g/mol  logS: -3.64464  SlogP: 3.7137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159786  Sterimol/B1: 2.52992  Sterimol/B2: 3.53571  Sterimol/B3: 4.94597
  Sterimol/B4: 9.15263  Sterimol/L: 14.5985 
 
 Surface and Volume Properties
  Accessible surface: 630.96  Positive charged surface: 378.873  Negative charged surface: 219.249  Volume: 368.875
  Hydrophobic surface: 480.466  Hydrophilic surface: 150.494
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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:  
   

Ions/Tautomers related molecules


MMs00417163
ASINEX-ZINC04968270