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


PEAKDALE-ZINC01739107

 MMsINC code: MMs02614584
Type: Neutral
Formula: C21H20FN6+
SMILES:   Fc1ccccc1-c1nc(nc(NCCCn2cc[nH+]c2)c1)-c1cccnc1
InChI:   InChI=1/C21H19FN6/c22-18-7-2-1-6-17(18)19-13-20(25-9-4-11-28-12-10-24-15-28)27-21(26-19)16-5-3-8-23-14-16/h1-3,5-8,10,12-15H,4,9,11H2,(H,25,26,27)/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)=43.8856 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.431 g/mol  logS: -4.98309  SlogP: 3.7289  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0379431  Sterimol/B1: 2.41912  Sterimol/B2: 2.67615  Sterimol/B3: 4.6018
  Sterimol/B4: 11.8294  Sterimol/L: 17.3918 
 
 Surface and Volume Properties
  Accessible surface: 687.48  Positive charged surface: 504.976  Negative charged surface: 174.309  Volume: 363.125
  Hydrophobic surface: 505.311  Hydrophilic surface: 182.169
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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:  
   

Ions/Tautomers related molecules


MMs02614585
PEAKDALE-ZINC01739107