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


TYGER-ZINC04204035

 MMsINC code: MMs03950631
Type: Neutral
Formula: C8H16N2
SMILES:   N1CC2C(CC1)CN(C2)C
InChI:   InChI=1/C8H16N2/c1-10-5-7-2-3-9-4-8(7)6-10/h7-9H,2-6H2,1H3/t7-,8-/m1/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)=22.3765 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 140.23 g/mol  logS: 0.09252  SlogP: 0.1575  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124448  Sterimol/B1: 2.60367  Sterimol/B2: 3.22719  Sterimol/B3: 3.823
  Sterimol/B4: 4.05793  Sterimol/L: 10.2877 
 
 Surface and Volume Properties
  Accessible surface: 334.555  Positive charged surface: 314.159  Negative charged surface: 20.3968  Volume: 156.375
  Hydrophobic surface: 299.123  Hydrophilic surface: 35.432
 
 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


MMs03950632
TYGER-ZINC04204035