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


PUBCHEM-ZINC05572999

 MMsINC code: MMs03310732
Type: Neutral
Formula: C8H20N2O
SMILES:   OC(CCN(CC)CC)CN
InChI:   InChI=1/C8H20N2O/c1-3-10(4-2)6-5-8(11)7-9/h8,11H,3-7,9H2,1-2H3/t8-/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)=22.9358 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.261 g/mol  logS: 0.16656  SlogP: 0.0379  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0998392  Sterimol/B1: 2.5107  Sterimol/B2: 2.56503  Sterimol/B3: 3.94194
  Sterimol/B4: 6.24541  Sterimol/L: 12.1453 
 
 Surface and Volume Properties
  Accessible surface: 406.573  Positive charged surface: 328.751  Negative charged surface: 77.8218  Volume: 186.125
  Hydrophobic surface: 254.721  Hydrophilic surface: 151.852
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03310733
PUBCHEM-ZINC05572999