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


PUBCHEM-ZINC05113174

 MMsINC code: MMs03201524
Type: Neutral
Formula: C8H19N3O
SMILES:   O=C(NCCCCCN)CCN
InChI:   InChI=1/C8H19N3O/c9-5-2-1-3-7-11-8(12)4-6-10/h1-7,9-10H2,(H,11,12)

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)=-6.46832 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.26 g/mol  logS: 0.36694  SlogP: -0.4196  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0232785  Sterimol/B1: 2.45978  Sterimol/B2: 2.58383  Sterimol/B3: 2.80235
  Sterimol/B4: 3.19863  Sterimol/L: 16.5896 
 
 Surface and Volume Properties
  Accessible surface: 437.777  Positive charged surface: 368.62  Negative charged surface: 69.1573  Volume: 192.25
  Hydrophobic surface: 254.538  Hydrophilic surface: 183.239
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs03201525
PUBCHEM-ZINC05113174