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


CHEMBRIDGE-ZINC02880637

 MMsINC code: MMs00733643
Type: Ionized
Formula: C16H28NO2+
SMILES:   O(CCCCC[NH+](CC)CC)c1cc(OC)ccc1
InChI:   InChI=1/C16H27NO2/c1-4-17(5-2)12-7-6-8-13-19-16-11-9-10-15(14-16)18-3/h9-11,14H,4-8,12-13H2,1-3H3/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)=43.0107 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.405 g/mol  logS: -2.61887  SlogP: 2.169  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0337971  Sterimol/B1: 2.27242  Sterimol/B2: 2.4067  Sterimol/B3: 4.88429
  Sterimol/B4: 6.0839  Sterimol/L: 18.9461 
 
 Surface and Volume Properties
  Accessible surface: 599.163  Positive charged surface: 471.703  Negative charged surface: 127.459  Volume: 300.875
  Hydrophobic surface: 527.627  Hydrophilic surface: 71.536
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs00733642
CHEMBRIDGE-ZINC02880637