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


PUBCHEM-ZINC02680031

 MMsINC code: MMs02909527
Type: Ionized
Formula: C9H22N2O2+2
SMILES:   O(C(=O)C[N+](CC[NH+](C)C)(C)C)C
InChI:   InChI=1/C9H21N2O2/c1-10(2)6-7-11(3,4)8-9(12)13-5/h6-8H2,1-5H3/q+1/p+1

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)=79.3589 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.287 g/mol  logS: 0.36028  SlogP: -1.6197  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.088676  Sterimol/B1: 2.86071  Sterimol/B2: 3.27943  Sterimol/B3: 4.03508
  Sterimol/B4: 4.35973  Sterimol/L: 14.345 
 
 Surface and Volume Properties
  Accessible surface: 441.302  Positive charged surface: 416.986  Negative charged surface: 24.3163  Volume: 216.5
  Hydrophobic surface: 312.864  Hydrophilic surface: 128.438
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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:  
   
Parent related molecule:


MMs02909526
PUBCHEM-ZINC02680031