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


PUBCHEM-ZINC06533940

 MMsINC code: MMs03785972
Type: Neutral
Formula: C19H19NO2
SMILES:   OC(=O)CC(c1cc(ccc1)C)c1c2c(n(c1)C)cccc2
InChI:   InChI=1/C19H19NO2/c1-13-6-5-7-14(10-13)16(11-19(21)22)17-12-20(2)18-9-4-3-8-15(17)18/h3-10,12,16H,11H2,1-2H3,(H,21,22)/t16-/m0/s1

Download   format file 
Drug Similarity  |  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)=61.8918 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.366 g/mol  logS: -3.59796  SlogP: 4.45252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.306785  Sterimol/B1: 2.39925  Sterimol/B2: 3.70267  Sterimol/B3: 6.26536
  Sterimol/B4: 7.85727  Sterimol/L: 13.5656 
 
 Surface and Volume Properties
  Accessible surface: 546.073  Positive charged surface: 339.924  Negative charged surface: 201.796  Volume: 296.75
  Hydrophobic surface: 453.536  Hydrophilic surface: 92.537
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03785973
PUBCHEM-ZINC06533940