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


CHEMBRIDGE-ZINC03460649

MMsINC code: MMs00753146

Type: Ionized
Formula: C16H26NO2+
SMILES:   O(CCCC[NH+]1CCCC1)c1ccc(OCC)cc1
InChI:   InChI=1/C16H25NO2/c1-2-18-15-7-9-16(10-8-15)19-14-6-5-13-17-11-3-4-12-17/h7-10H,2-6,11-14H2,1H3/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)=42.2336 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.389 g/mol  logS: -2.64227  SlogP: 1.923  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0202428  Sterimol/B1: 2.70766  Sterimol/B2: 3.11105  Sterimol/B3: 3.33945
  Sterimol/B4: 5.43467  Sterimol/L: 20.2304 
 
 Surface and Volume Properties
  Accessible surface: 584.887  Positive charged surface: 463.138  Negative charged surface: 121.749  Volume: 291.75
  Hydrophobic surface: 526.883  Hydrophilic surface: 58.004
 
 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:


MMs00753145
CHEMBRIDGE-ZINC03460649