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


PUBCHEM-ZINC05488594

 MMsINC code: MMs03283986
Type: Neutral
Formula: C17H19NO2
SMILES:   OC(=O)c1c2CCCCCc2nc2c1cc(cc2C)C
InChI:   InChI=1/C17H19NO2/c1-10-8-11(2)16-13(9-10)15(17(19)20)12-6-4-3-5-7-14(12)18-16/h8-9H,3-7H2,1-2H3,(H,19,20)

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)=79.6327 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.344 g/mol  logS: -4.18124  SlogP: 3.81868  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0515263  Sterimol/B1: 3.00922  Sterimol/B2: 3.17088  Sterimol/B3: 4.66782
  Sterimol/B4: 6.19012  Sterimol/L: 13.8554 
 
 Surface and Volume Properties
  Accessible surface: 497.117  Positive charged surface: 316.941  Negative charged surface: 174.865  Volume: 269.375
  Hydrophobic surface: 405.38  Hydrophilic surface: 91.737
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03283987
PUBCHEM-ZINC05488594