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


NCID-ZINC02032156

 MMsINC code: MMs02378587
Type: Ionized
Formula: C6H17N2O2+
SMILES:   OCC([NH3+])CC(N)CCO
InChI:   InChI=1/C6H16N2O2/c7-5(1-2-9)3-6(8)4-10/h5-6,9-10H,1-4,7-8H2/p+1/t5-,6-/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)=-2.54403 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 149.214 g/mol  logS: 1.05267  SlogP: -2.311  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0841532  Sterimol/B1: 2.58222  Sterimol/B2: 2.62396  Sterimol/B3: 3.09552
  Sterimol/B4: 4.10592  Sterimol/L: 12.5189 
 
 Surface and Volume Properties
  Accessible surface: 358.924  Positive charged surface: 307.414  Negative charged surface: 51.5109  Volume: 156
  Hydrophobic surface: 174.592  Hydrophilic surface: 184.332
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs02378586
NCID-ZINC02032156