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


PUBCHEM-ZINC06247069

 MMsINC code: MMs03636751
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-/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)=31.9724 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: 0.167796  Sterimol/B1: 2.43882  Sterimol/B2: 2.44395  Sterimol/B3: 3.91292
  Sterimol/B4: 6.6005  Sterimol/L: 11.2176 
 
 Surface and Volume Properties
  Accessible surface: 389.013  Positive charged surface: 301.987  Negative charged surface: 87.0257  Volume: 194.125
  Hydrophobic surface: 322.328  Hydrophilic surface: 66.685
 
 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


MMs03636752
PUBCHEM-ZINC06247069