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


PUBCHEM-ZINC00514691

 MMsINC code: MMs02697783
Type: Neutral
Formula: C17H16N2O
SMILES:   o1nc(nc1-c1cc(ccc1C)C)-c1ccc(cc1)C
InChI:   InChI=1/C17H16N2O/c1-11-5-8-14(9-6-11)16-18-17(20-19-16)15-10-12(2)4-7-13(15)3/h4-10H,1-3H3

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)=85.9323 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.328 g/mol  logS: -7.45933  SlogP: 4.32886  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00741992  Sterimol/B1: 2.50951  Sterimol/B2: 2.51245  Sterimol/B3: 4.1382
  Sterimol/B4: 5.58285  Sterimol/L: 16.3291 
 
 Surface and Volume Properties
  Accessible surface: 524.315  Positive charged surface: 299.284  Negative charged surface: 225.031  Volume: 270.375
  Hydrophobic surface: 473.986  Hydrophilic surface: 50.329
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.