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


PUBCHEM-ZINC05498412

 MMsINC code: MMs03287423
Type: Neutral
Formula: C12H28N2O2
SMILES:   OCC(NCCNC(C(C)C)CO)C(C)C
InChI:   InChI=1/C12H28N2O2/c1-9(2)11(7-15)13-5-6-14-12(8-16)10(3)4/h9-16H,5-8H2,1-4H3/t11-,12-/m0/s1

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)=54.298 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.368 g/mol  logS: -0.18084  SlogP: 0.1994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0493253  Sterimol/B1: 2.18941  Sterimol/B2: 2.78503  Sterimol/B3: 3.05737
  Sterimol/B4: 6.38539  Sterimol/L: 15.0394 
 
 Surface and Volume Properties
  Accessible surface: 519.202  Positive charged surface: 414.668  Negative charged surface: 104.535  Volume: 258.875
  Hydrophobic surface: 335.595  Hydrophilic surface: 183.607
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs03287424
PUBCHEM-ZINC05498412