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


PUBCHEM-ZINC04682063

 MMsINC code: MMs03155523
Type: Neutral
Formula: C19H22N2O2
SMILES:   O(\N=C(\N)/c1ccc(cc1)C)C(=O)c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C19H22N2O2/c1-13-5-7-14(8-6-13)17(20)21-23-18(22)15-9-11-16(12-10-15)19(2,3)4/h5-12H,1-4H3,(H2,20,21)

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)=119.931 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.397 g/mol  logS: -6.42173  SlogP: 3.76982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0168879  Sterimol/B1: 3.6092  Sterimol/B2: 3.62179  Sterimol/B3: 3.62685
  Sterimol/B4: 4.69319  Sterimol/L: 19.4459 
 
 Surface and Volume Properties
  Accessible surface: 597.528  Positive charged surface: 353.781  Negative charged surface: 243.747  Volume: 315.75
  Hydrophobic surface: 444.072  Hydrophilic surface: 153.456
 
 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.