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


PUBCHEM-ZINC00277176

 MMsINC code: MMs02649085
Type: Ionized
Formula: C13H25N2O+
SMILES:   O=C(N1CCC([NH+](CC(C)=C)CC)CC1)C
InChI:   InChI=1/C13H24N2O/c1-5-14(10-11(2)3)13-6-8-15(9-7-13)12(4)16/h13H,2,5-10H2,1,3-4H3/p+1

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)=14.1817 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.356 g/mol  logS: -0.93075  SlogP: 0.4782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.19012  Sterimol/B1: 2.27956  Sterimol/B2: 3.50198  Sterimol/B3: 4.25492
  Sterimol/B4: 6.91674  Sterimol/L: 13.5094 
 
 Surface and Volume Properties
  Accessible surface: 483.127  Positive charged surface: 349.575  Negative charged surface: 133.552  Volume: 256.875
  Hydrophobic surface: 377.178  Hydrophilic surface: 105.949
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs02649084
PUBCHEM-ZINC00277176