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


PUBCHEM-ZINC06247097

 MMsINC code: MMs03636777
Type: Neutral
Formula: C11H16N2
SMILES:   n1cc(ccc1)C1NCCC1CC
InChI:   InChI=1/C11H16N2/c1-2-9-5-7-13-11(9)10-4-3-6-12-8-10/h3-4,6,8-9,11,13H,2,5,7H2,1H3/t9-,11+/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)=43.7036 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.263 g/mol  logS: -1.13661  SlogP: 2.2377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.218154  Sterimol/B1: 2.33264  Sterimol/B2: 3.51021  Sterimol/B3: 3.60859
  Sterimol/B4: 6.92145  Sterimol/L: 10.8016 
 
 Surface and Volume Properties
  Accessible surface: 387.649  Positive charged surface: 305.545  Negative charged surface: 82.1038  Volume: 192.75
  Hydrophobic surface: 323.399  Hydrophilic surface: 64.25
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs03636778
PUBCHEM-ZINC06247097