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


CHEMBRIDGE-ZINC03684174

 MMsINC code: MMs00754549
Type: Neutral
Formula: C15H17ClN2O
SMILES:   Clc1ccc(N2CCN(CC2)Cc2ccoc2)cc1
InChI:   InChI=1/C15H17ClN2O/c16-14-1-3-15(4-2-14)18-8-6-17(7-9-18)11-13-5-10-19-12-13/h1-5,10,12H,6-9,11H2

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)=119.211 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.767 g/mol  logS: -3.45986  SlogP: 3.5216  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0720916  Sterimol/B1: 2.72572  Sterimol/B2: 2.78466  Sterimol/B3: 4.00387
  Sterimol/B4: 5.5708  Sterimol/L: 16.0258 
 
 Surface and Volume Properties
  Accessible surface: 504.267  Positive charged surface: 284.346  Negative charged surface: 219.92  Volume: 267.625
  Hydrophobic surface: 470.229  Hydrophilic surface: 34.038
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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


MMs00754550
CHEMBRIDGE-ZINC03684174