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


IFLAB-ZINC00252949

 MMsINC code: MMs01978030
Type: Neutral
Formula: C14H16N2O2
SMILES:   o1c(C(=O)Nc2ccc(cc2C)C)c(nc1C)C
InChI:   InChI=1/C14H16N2O2/c1-8-5-6-12(9(2)7-8)16-14(17)13-10(3)15-11(4)18-13/h5-7H,1-4H3,(H,16,17)

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)=57.1756 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.294 g/mol  logS: -3.26239  SlogP: 3.16058  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0289146  Sterimol/B1: 2.79018  Sterimol/B2: 2.87051  Sterimol/B3: 4.27102
  Sterimol/B4: 5.16598  Sterimol/L: 15.2418 
 
 Surface and Volume Properties
  Accessible surface: 503.484  Positive charged surface: 321.582  Negative charged surface: 181.903  Volume: 243.75
  Hydrophobic surface: 439.315  Hydrophilic surface: 64.169
 
 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.