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


PUBCHEM-ZINC01633177

 MMsINC code: MMs02817040
Type: Neutral
Formula: C16H16N2O2
SMILES:   O=C1c2c(cccc2)C(=O)c2nc(n(c12)C(CC)C)C
InChI:   InChI=1/C16H16N2O2/c1-4-9(2)18-10(3)17-13-14(18)16(20)12-8-6-5-7-11(12)15(13)19/h5-9H,4H2,1-3H3/t9-/m0/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)=71.1905 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.316 g/mol  logS: -3.53755  SlogP: 3.03342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0734757  Sterimol/B1: 2.1908  Sterimol/B2: 2.5038  Sterimol/B3: 4.72274
  Sterimol/B4: 7.4613  Sterimol/L: 13.5109 
 
 Surface and Volume Properties
  Accessible surface: 481.345  Positive charged surface: 285.207  Negative charged surface: 196.138  Volume: 259.5
  Hydrophobic surface: 363.737  Hydrophilic surface: 117.608
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.