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


PUBCHEM-ZINC04521361

 MMsINC code: MMs03127760
Type: Neutral
Formula: C6H16N2
SMILES:   NCC(CCCN)C
InChI:   InChI=1/C6H16N2/c1-6(5-8)3-2-4-7/h6H,2-5,7-8H2,1H3/t6-/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)=2.39202 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 116.208 g/mol  logS: 0.21966  SlogP: 0.3201  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102687  Sterimol/B1: 2.08684  Sterimol/B2: 2.57207  Sterimol/B3: 3.19026
  Sterimol/B4: 4.75518  Sterimol/L: 11.6564 
 
 Surface and Volume Properties
  Accessible surface: 333.734  Positive charged surface: 285.618  Negative charged surface: 48.116  Volume: 141.375
  Hydrophobic surface: 187.841  Hydrophilic surface: 145.893
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03127761
PUBCHEM-ZINC04521361