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


PUBCHEM-ZINC00325082

 MMsINC code: MMs02654597
Type: Neutral
Formula: C16H18ClN3O2
SMILES:   Clc1ccc(cc1)-c1onc(n1)CC(=O)NC1CCCCC1
InChI:   InChI=1/C16H18ClN3O2/c17-12-8-6-11(7-9-12)16-19-14(20-22-16)10-15(21)18-13-4-2-1-3-5-13/h6-9,13H,1-5,10H2,(H,18,21)

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)=55.0416 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.792 g/mol  logS: -5.59676  SlogP: 3.38137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0643451  Sterimol/B1: 3.02914  Sterimol/B2: 3.33235  Sterimol/B3: 4.81701
  Sterimol/B4: 5.08117  Sterimol/L: 18.7637 
 
 Surface and Volume Properties
  Accessible surface: 574.643  Positive charged surface: 339.499  Negative charged surface: 235.144  Volume: 294.875
  Hydrophobic surface: 483.899  Hydrophilic surface: 90.744
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.