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


PUBCHEM-ZINC00481734

 MMsINC code: MMs02690380
Type: Neutral
Formula: C19H19NO
SMILES:   o1nc(cc1-c1ccccc1)-c1c(C)c(cc(C)c1C)C
InChI:   InChI=1/C19H19NO/c1-12-10-13(2)15(4)19(14(12)3)17-11-18(21-20-17)16-8-6-5-7-9-16/h5-11H,1-4H3

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)=99.9905 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.367 g/mol  logS: -6.71727  SlogP: 5.24228  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0434052  Sterimol/B1: 2.03514  Sterimol/B2: 2.97032  Sterimol/B3: 3.42986
  Sterimol/B4: 7.51525  Sterimol/L: 15.7635 
 
 Surface and Volume Properties
  Accessible surface: 529.789  Positive charged surface: 295.183  Negative charged surface: 234.606  Volume: 290.25
  Hydrophobic surface: 512.845  Hydrophilic surface: 16.944
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.