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


ASINEX-ZINC04887296

 MMsINC code: MMs00394522
Type: Ionized
Formula: C19H27F3N3O+
SMILES:   FC(F)(F)c1ccc(NC(=O)NC2CC3[NH+](C(C2)CCC3)CCC)cc1
InChI:   InChI=1/C19H26F3N3O/c1-2-10-25-16-4-3-5-17(25)12-15(11-16)24-18(26)23-14-8-6-13(7-9-14)19(20,21)22/h6-9,15-17H,2-5,10-12H2,1H3,(H2,23,24,26)/p+1/t15-,16-,17+

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)=27.4556 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.439 g/mol  logS: -4.19375  SlogP: 3.5168  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0577194  Sterimol/B1: 2.15148  Sterimol/B2: 3.21493  Sterimol/B3: 4.4737
  Sterimol/B4: 8.6381  Sterimol/L: 18.3692 
 
 Surface and Volume Properties
  Accessible surface: 625.395  Positive charged surface: 388.747  Negative charged surface: 236.649  Volume: 346.625
  Hydrophobic surface: 438.764  Hydrophilic surface: 186.631
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs00394521
ASINEX-ZINC04887296