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


PUBCHEM-ZINC02044917

 MMsINC code: MMs02864489
Type: Neutral
Formula: C6H16N2
SMILES:   NC(CC(N)C)(C)C
InChI:   InChI=1/C6H16N2/c1-5(7)4-6(2,3)8/h5H,4,7-8H2,1-3H3/t5-/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)=19.0573 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 116.208 g/mol  logS: -0.15666  SlogP: 0.461  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.290461  Sterimol/B1: 2.6526  Sterimol/B2: 3.06097  Sterimol/B3: 3.80822
  Sterimol/B4: 4.13594  Sterimol/L: 9.67254 
 
 Surface and Volume Properties
  Accessible surface: 319.322  Positive charged surface: 247.547  Negative charged surface: 71.7749  Volume: 139.25
  Hydrophobic surface: 175.504  Hydrophilic surface: 143.818
 
 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


MMs02864490
PUBCHEM-ZINC02044917