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


PUBCHEM-ZINC01851596

 MMsINC code: MMs02825887
Type: Neutral
Formula: C5H14N2
SMILES:   NCC(CCN)C
InChI:   InChI=1/C5H14N2/c1-5(4-7)2-3-6/h5H,2-4,6-7H2,1H3/t5-/m0/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)=3.43883 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 102.181 g/mol  logS: 0.42143  SlogP: -0.07  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101363  Sterimol/B1: 2.1094  Sterimol/B2: 2.59867  Sterimol/B3: 3.11078
  Sterimol/B4: 4.81038  Sterimol/L: 10.3525 
 
 Surface and Volume Properties
  Accessible surface: 305.521  Positive charged surface: 252.697  Negative charged surface: 52.8238  Volume: 122.5
  Hydrophobic surface: 160.271  Hydrophilic surface: 145.25
 
 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


MMs02825888
PUBCHEM-ZINC01851596