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


IBS-ZINC01773531

 MMsINC code: MMs01773938
Type: Neutral
Formula: C21H23FN4O
SMILES:   Fc1ccccc1-c1nc(NCCCN2CCOCC2)c2c(n1)cccc2
InChI:   InChI=1/C21H23FN4O/c22-18-8-3-1-6-16(18)21-24-19-9-4-2-7-17(19)20(25-21)23-10-5-11-26-12-14-27-15-13-26/h1-4,6-9H,5,10-15H2,(H,23,24,25)

Download   format file 
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)=78.0682 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.44 g/mol  logS: -5.61392  SlogP: 3.5701  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.021595  Sterimol/B1: 2.49395  Sterimol/B2: 2.84111  Sterimol/B3: 3.4311
  Sterimol/B4: 11.283  Sterimol/L: 17.35 
 
 Surface and Volume Properties
  Accessible surface: 645.804  Positive charged surface: 445.926  Negative charged surface: 188.806  Volume: 355.5
  Hydrophobic surface: 588.719  Hydrophilic surface: 57.085
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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


MMs01773939
IBS-ZINC01773531