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


MAYBRIDGE-ZINC04325028

 MMsINC code: MMs02167115
Type: Ionized
Formula: C19H20F3N4+
SMILES:   FC(F)(F)c1ccc(nc1)N1CC[NH+](CC1)Cc1c2c([nH]c1)cccc2
InChI:   InChI=1/C19H19F3N4/c20-19(21,22)15-5-6-18(24-12-15)26-9-7-25(8-10-26)13-14-11-23-17-4-2-1-3-16(14)17/h1-6,11-12,23H,7-10,13H2/p+1

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)=74.0278 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.391 g/mol  logS: -3.5021  SlogP: 3.0647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0761764  Sterimol/B1: 2.42299  Sterimol/B2: 2.42453  Sterimol/B3: 5.49049
  Sterimol/B4: 5.61807  Sterimol/L: 18.0603 
 
 Surface and Volume Properties
  Accessible surface: 598.836  Positive charged surface: 363.432  Negative charged surface: 231.402  Volume: 330.5
  Hydrophobic surface: 414.035  Hydrophilic surface: 184.801
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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:


MMs02167113
MAYBRIDGE-ZINC04325028