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


PUBCHEM-ZINC02981037

 MMsINC code: MMs02973238
Type: Ionized
Formula: C16H28NO2+
SMILES:   O(CCOCC[NH2+]C(C)C)c1c(cc(cc1C)C)C
InChI:   InChI=1/C16H27NO2/c1-12(2)17-6-7-18-8-9-19-16-14(4)10-13(3)11-15(16)5/h10-12,17H,6-9H2,1-5H3/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)=53.5162 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.405 g/mol  logS: -2.76973  SlogP: 1.97906  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0573693  Sterimol/B1: 2.78833  Sterimol/B2: 3.09198  Sterimol/B3: 3.80799
  Sterimol/B4: 6.32557  Sterimol/L: 15.6233 
 
 Surface and Volume Properties
  Accessible surface: 569.041  Positive charged surface: 431.199  Negative charged surface: 137.841  Volume: 302.625
  Hydrophobic surface: 506.558  Hydrophilic surface: 62.483
 
 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:


MMs02973237
PUBCHEM-ZINC02981037