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


PUBCHEM-ZINC05760420

 MMsINC code: MMs03373838
Type: Neutral
Formula: C16H20N2O2
SMILES:   O(C/C(=N/O)/CNC(C)C)c1c2c(ccc1)cccc2
InChI:   InChI=1/C16H20N2O2/c1-12(2)17-10-14(18-19)11-20-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,17,19H,10-11H2,1-2H3/b18-14-

Download   format file 
Drug Similarity  |  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)=101.723 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.348 g/mol  logS: -3.88107  SlogP: 3.0468  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0249696  Sterimol/B1: 2.48306  Sterimol/B2: 3.95638  Sterimol/B3: 4.09734
  Sterimol/B4: 6.03621  Sterimol/L: 16.8774 
 
 Surface and Volume Properties
  Accessible surface: 542.312  Positive charged surface: 346.508  Negative charged surface: 184.797  Volume: 277.375
  Hydrophobic surface: 426.954  Hydrophilic surface: 115.358
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs03373839
PUBCHEM-ZINC05760420