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


NCID-ZINC01653641

 MMsINC code: MMs02292625
Type: Neutral
Formula: C16H20N2O4
SMILES:   O=C1NC(=O)N(COCCCO)C(Cc2ccccc2)=C1C
InChI:   InChI=1/C16H20N2O4/c1-12-14(10-13-6-3-2-4-7-13)18(11-22-9-5-8-19)16(21)17-15(12)20/h2-4,6-7,19H,5,8-11H2,1H3,(H,17,20,21)

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)=50.3535 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.346 g/mol  logS: -2.29955  SlogP: 1.41137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.21987  Sterimol/B1: 2.22582  Sterimol/B2: 3.81433  Sterimol/B3: 6.58776
  Sterimol/B4: 7.39306  Sterimol/L: 14.5419 
 
 Surface and Volume Properties
  Accessible surface: 538.557  Positive charged surface: 346.718  Negative charged surface: 191.839  Volume: 288.875
  Hydrophobic surface: 356.014  Hydrophilic surface: 182.543
 
 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: no related molecules available.