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


PUBCHEM-ZINC05113402

 MMsINC code: MMs03201662
Type: Neutral
Formula: C8H21N3O2
SMILES:   OCCN(CCNCCO)CCN
InChI:   InChI=1/C8H21N3O2/c9-1-4-11(6-8-13)5-2-10-3-7-12/h10,12-13H,1-9H2

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)=49.7881 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.275 g/mol  logS: 1.45835  SlogP: -2.1787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0893839  Sterimol/B1: 2.8932  Sterimol/B2: 3.37902  Sterimol/B3: 3.53019
  Sterimol/B4: 6.24626  Sterimol/L: 12.8841 
 
 Surface and Volume Properties
  Accessible surface: 452.733  Positive charged surface: 401.245  Negative charged surface: 51.4887  Volume: 204.25
  Hydrophobic surface: 269.37  Hydrophilic surface: 183.363
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs03201663
PUBCHEM-ZINC05113402