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


PUBCHEM-ZINC06293098

 MMsINC code: MMs03660574
Type: Neutral
Formula: C12H22N2O
SMILES:   O=C1N(CCCCC1)CC1CCCNC1
InChI:   InChI=1/C12H22N2O/c15-12-6-2-1-3-8-14(12)10-11-5-4-7-13-9-11/h11,13H,1-10H2/t11-/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)=18.8594 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.321 g/mol  logS: -0.68884  SlogP: 1.3886  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0938055  Sterimol/B1: 2.82802  Sterimol/B2: 3.47008  Sterimol/B3: 3.63453
  Sterimol/B4: 4.5638  Sterimol/L: 12.9627 
 
 Surface and Volume Properties
  Accessible surface: 424.987  Positive charged surface: 347.442  Negative charged surface: 77.5457  Volume: 226.625
  Hydrophobic surface: 376.412  Hydrophilic surface: 48.575
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03660575
PUBCHEM-ZINC06293098