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


PUBCHEM-ZINC04202647

 MMsINC code: MMs03098950
Type: Neutral
Formula: C12H18N2O2
SMILES:   O=[N+]([O-])c1cc(C(C)C)c(N)c(c1)C(C)C
InChI:   InChI=1/C12H18N2O2/c1-7(2)10-5-9(14(15)16)6-11(8(3)4)12(10)13/h5-8H,13H2,1-4H3

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)=74.0513 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.288 g/mol  logS: -4.27781  SlogP: 3.4238  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154884  Sterimol/B1: 2.30935  Sterimol/B2: 3.49727  Sterimol/B3: 4.90571
  Sterimol/B4: 6.50456  Sterimol/L: 11.5937 
 
 Surface and Volume Properties
  Accessible surface: 443.129  Positive charged surface: 258.797  Negative charged surface: 184.332  Volume: 226
  Hydrophobic surface: 238.736  Hydrophilic surface: 204.393
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 0
  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:  
   

Ions/Tautomers related molecules: no related molecules available.