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


PUBCHEM-ZINC05849062

 MMsINC code: MMs03415642
Type: Neutral
Formula: C12H22N2
SMILES:   N1C2C(CCC3C2NCCC3)CCC1
InChI:   InChI=1/C12H22N2/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h9-14H,1-8H2/t9-,10-,11-,12+/m1/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)=28.9259 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.322 g/mol  logS: -0.93422  SlogP: 1.5166  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165892  Sterimol/B1: 2.62917  Sterimol/B2: 3.44997  Sterimol/B3: 3.87383
  Sterimol/B4: 4.51269  Sterimol/L: 11.8295 
 
 Surface and Volume Properties
  Accessible surface: 391.861  Positive charged surface: 340.949  Negative charged surface: 50.9118  Volume: 210
  Hydrophobic surface: 364.867  Hydrophilic surface: 26.994
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03415643
PUBCHEM-ZINC05849062