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


PUBCHEM-ZINC05488604

 MMsINC code: MMs03283994
Type: Neutral
Formula: C17H19NO2
SMILES:   OC(=O)c1c2c(nc3c1cc(cc3C)C)C(CCC2)C
InChI:   InChI=1/C17H19NO2/c1-9-7-11(3)16-13(8-9)14(17(19)20)12-6-4-5-10(2)15(12)18-16/h7-8,10H,4-6H2,1-3H3,(H,19,20)/t10-/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)=59.5904 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.344 g/mol  logS: -3.86779  SlogP: 3.98961  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0546125  Sterimol/B1: 3.12191  Sterimol/B2: 3.20061  Sterimol/B3: 5.05368
  Sterimol/B4: 5.89459  Sterimol/L: 13.3295 
 
 Surface and Volume Properties
  Accessible surface: 497.238  Positive charged surface: 323.001  Negative charged surface: 168.927  Volume: 266.875
  Hydrophobic surface: 387.989  Hydrophilic surface: 109.249
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03283995
PUBCHEM-ZINC05488604