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


MAYBRIDGE-ZINC04302837

 MMsINC code: MMs02164783
Type: Tautomer
Formula: C17H25F3N5+3
SMILES:   FC(F)(F)c1ccc([nH+]c1)N1CC[NH+](CC1)Cc1[nH]c([nH+]c1C)CC
InChI:   InChI=1/C17H22F3N5/c1-3-15-22-12(2)14(23-15)11-24-6-8-25(9-7-24)16-5-4-13(10-21-16)17(18,19)20/h4-5,10H,3,6-9,11H2,1-2H3,(H,22,23)/p+3

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)=110.991 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.416 g/mol  logS: -2.42801  SlogP: 1.01549  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0456963  Sterimol/B1: 2.33787  Sterimol/B2: 2.67151  Sterimol/B3: 4.29347
  Sterimol/B4: 7.89562  Sterimol/L: 18.0434 
 
 Surface and Volume Properties
  Accessible surface: 619.172  Positive charged surface: 431.803  Negative charged surface: 187.37  Volume: 335.25
  Hydrophobic surface: 385.008  Hydrophilic surface: 234.164
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 5
  Chiral centers: 0
 
 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:


MMs02164782
MAYBRIDGE-ZINC04302837