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


PUBCHEM-ZINC05925686

 MMsINC code: MMs03446384
Type: Ionized
Formula: C4H13N2+
SMILES:   [NH3+]C(CC)CN
InChI:   InChI=1/C4H12N2/c1-2-4(6)3-5/h4H,2-3,5-6H2,1H3/p+1/t4-/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)=3.04339 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 89.162 g/mol  logS: 0.52215  SlogP: -1.0344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15141  Sterimol/B1: 2.73585  Sterimol/B2: 2.97985  Sterimol/B3: 3.24077
  Sterimol/B4: 3.35928  Sterimol/L: 9.40602 
 
 Surface and Volume Properties
  Accessible surface: 282.388  Positive charged surface: 248.497  Negative charged surface: 33.8911  Volume: 108.25
  Hydrophobic surface: 148.756  Hydrophilic surface: 133.632
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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:  
   
Parent related molecule:


MMs03446383
PUBCHEM-ZINC05925686