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


PUBCHEM-ZINC05501178

 MMsINC code: MMs03288687
Type: Neutral
Formula: C13H28N2O
SMILES:   O=C(NCCCN(CC)CC)C(CC)(C)C
InChI:   InChI=1/C13H28N2O/c1-6-13(4,5)12(16)14-10-9-11-15(7-2)8-3/h6-11H2,1-5H3,(H,14,16)

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)=29.6992 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.38 g/mol  logS: -1.64508  SlogP: 2.2707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0549581  Sterimol/B1: 3.11434  Sterimol/B2: 3.56296  Sterimol/B3: 3.98671
  Sterimol/B4: 4.85054  Sterimol/L: 15.9711 
 
 Surface and Volume Properties
  Accessible surface: 526.913  Positive charged surface: 397.607  Negative charged surface: 129.306  Volume: 267.375
  Hydrophobic surface: 397.731  Hydrophilic surface: 129.182
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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:  
   

Ions/Tautomers related molecules


MMs03288688
PUBCHEM-ZINC05501178