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


PUBCHEM-ZINC05820106

 MMsINC code: MMs03399128
Type: Ionized
Formula: C13H27N2O+
SMILES:   O=C(N1CC([NH+](CC1C)C)C)CCCCC
InChI:   InChI=1/C13H26N2O/c1-5-6-7-8-13(16)15-10-11(2)14(4)9-12(15)3/h11-12H,5-10H2,1-4H3/p+1/t11-,12+/m1/s1

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)=50.4414 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.372 g/mol  logS: -2.08867  SlogP: 0.7006  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0605776  Sterimol/B1: 3.35803  Sterimol/B2: 3.65513  Sterimol/B3: 3.96648
  Sterimol/B4: 5.94221  Sterimol/L: 15.7047 
 
 Surface and Volume Properties
  Accessible surface: 506.238  Positive charged surface: 423.147  Negative charged surface: 83.0908  Volume: 261.75
  Hydrophobic surface: 392.59  Hydrophilic surface: 113.648
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs03399127
PUBCHEM-ZINC05820106