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


PEAKDALE-ZINC01739102

 MMsINC code: MMs02614583
Type: Ionized
Formula: C22H25FN5O+
SMILES:   Fc1ccccc1-c1nc(nc(NCCC[NH+]2CCOCC2)c1)-c1cccnc1
InChI:   InChI=1/C22H24FN5O/c23-19-7-2-1-6-18(19)20-15-21(25-9-4-10-28-11-13-29-14-12-28)27-22(26-20)17-5-3-8-24-16-17/h1-3,5-8,15-16H,4,9-14H2,(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)=71.6866 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.474 g/mol  logS: -4.87989  SlogP: 2.0618  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0350429  Sterimol/B1: 2.2976  Sterimol/B2: 2.68793  Sterimol/B3: 4.57968
  Sterimol/B4: 11.8087  Sterimol/L: 17.7766 
 
 Surface and Volume Properties
  Accessible surface: 706.465  Positive charged surface: 516.17  Negative charged surface: 182.704  Volume: 386.125
  Hydrophobic surface: 602.613  Hydrophilic surface: 103.852
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:


MMs02614582
PEAKDALE-ZINC01739102