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


CHEMBLOCK-ZINC03619792

 MMsINC code: MMs00538155
Type: Neutral
Formula: C12H22N2
SMILES:   NCC12CC3(CC(C1)CC(C2)C3)CN
InChI:   InChI=1/C12H22N2/c13-7-11-2-9-1-10(4-11)5-12(3-9,6-11)8-14/h9-10H,1-8,13-14H2/t9-,10+,11+,12-

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)=43.1493 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.322 g/mol  logS: -1.62519  SlogP: 1.4904  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.290236  Sterimol/B1: 2.11408  Sterimol/B2: 3.6205  Sterimol/B3: 3.65227
  Sterimol/B4: 5.6582  Sterimol/L: 11.6885 
 
 Surface and Volume Properties
  Accessible surface: 387.487  Positive charged surface: 333.889  Negative charged surface: 53.5988  Volume: 210.75
  Hydrophobic surface: 279.546  Hydrophilic surface: 107.941
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00538156
CHEMBLOCK-ZINC03619792