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


PUBCHEM-ZINC02556633

 MMsINC code: MMs02900499
Type: Ionized
Formula: C6H15N2O+
SMILES:   O=C(N)C([NH3+])CCCC
InChI:   InChI=1/C6H14N2O/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H2,8,9)/p+1/t5-/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)=9.88194 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 131.199 g/mol  logS: -1.09549  SlogP: -0.7276  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0834066  Sterimol/B1: 2.81171  Sterimol/B2: 3.05313  Sterimol/B3: 3.44842
  Sterimol/B4: 3.81156  Sterimol/L: 11.2858 
 
 Surface and Volume Properties
  Accessible surface: 347.907  Positive charged surface: 276.456  Negative charged surface: 71.4507  Volume: 147.125
  Hydrophobic surface: 165.325  Hydrophilic surface: 182.582
 
 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:


MMs02900498
PUBCHEM-ZINC02556633