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


IBS-ZINC05460006

 MMsINC code: MMs01950493
Type: Neutral
Formula: C22H19FN3+
SMILES:   Fc1ccc(cc1)C1Nc2[nH+]c3c(n2C(C1)c1ccccc1)cccc3
InChI:   InChI=1/C22H18FN3/c23-17-12-10-15(11-13-17)19-14-21(16-6-2-1-3-7-16)26-20-9-5-4-8-18(20)24-22(26)25-19/h1-13,19,21H,14H2,(H,24,25)/p+1/t19-,21-/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)=19.2764 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.413 g/mol  logS: -6.25379  SlogP: 4.9318  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.214171  Sterimol/B1: 2.2149  Sterimol/B2: 3.84853  Sterimol/B3: 4.05278
  Sterimol/B4: 9.58928  Sterimol/L: 13.1359 
 
 Surface and Volume Properties
  Accessible surface: 576.868  Positive charged surface: 343.508  Negative charged surface: 233.36  Volume: 337.625
  Hydrophobic surface: 515.45  Hydrophilic surface: 61.418
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 3
  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs01950494
IBS-ZINC05460006