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


PUBCHEM-ZINC04097178

 MMsINC code: MMs03090325
Type: Neutral
Formula: C13H24N2O
SMILES:   O=C(CC1N(CCC1)C)CC1N(CCC1)C
InChI:   InChI=1/C13H24N2O/c1-14-7-3-5-11(14)9-13(16)10-12-6-4-8-15(12)2/h11-12H,3-10H2,1-2H3/t11-,12-/m0/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)=28.4528 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.348 g/mol  logS: -0.58627  SlogP: 1.5241  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.100099  Sterimol/B1: 1.97893  Sterimol/B2: 2.36471  Sterimol/B3: 4.55151
  Sterimol/B4: 5.58976  Sterimol/L: 14.1167 
 
 Surface and Volume Properties
  Accessible surface: 479.969  Positive charged surface: 424.439  Negative charged surface: 55.5298  Volume: 248.75
  Hydrophobic surface: 462.46  Hydrophilic surface: 17.509
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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:  
   

Ions/Tautomers related molecules


MMs03090326
PUBCHEM-ZINC04097178