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


CHEMSTAR-ZINC00482733

 MMsINC code: MMs01075285
Type: Neutral
Formula: C16H18N2O2
SMILES:   o1cccc1\C=N\NC(=O)c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C16H18N2O2/c1-16(2,3)13-8-6-12(7-9-13)15(19)18-17-11-14-5-4-10-20-14/h4-11H,1-3H3,(H,18,19)/b17-11+

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)=93.4775 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.332 g/mol  logS: -5.3093  SlogP: 3.341  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0233596  Sterimol/B1: 2.37505  Sterimol/B2: 3.90828  Sterimol/B3: 4.07845
  Sterimol/B4: 4.87418  Sterimol/L: 18.1237 
 
 Surface and Volume Properties
  Accessible surface: 539.868  Positive charged surface: 306.434  Negative charged surface: 233.434  Volume: 275.375
  Hydrophobic surface: 397.358  Hydrophilic surface: 142.51
 
 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.