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


CHEMBRIDGE-ZINC04818873

 MMsINC code: MMs00790854
Type: Neutral
Formula: C16H16N2O2
SMILES:   O(\N=C(\N)/c1ccc(cc1)C)C(=O)Cc1ccccc1
InChI:   InChI=1/C16H16N2O2/c1-12-7-9-14(10-8-12)16(17)18-20-15(19)11-13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H2,17,18)

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)=93.1367 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.316 g/mol  logS: -4.46362  SlogP: 2.40119  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0368865  Sterimol/B1: 2.43627  Sterimol/B2: 3.61623  Sterimol/B3: 3.61918
  Sterimol/B4: 6.34322  Sterimol/L: 17.28 
 
 Surface and Volume Properties
  Accessible surface: 539.204  Positive charged surface: 320.664  Negative charged surface: 218.54  Volume: 267.25
  Hydrophobic surface: 439.23  Hydrophilic surface: 99.974
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.