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


CHEMDIV-ZINC00559546

 MMsINC code: MMs00855313
Type: Neutral
Formula: C17H21NO2
SMILES:   OC(=O)CCc1n(C(C)C)c(cc1)-c1ccc(cc1)C
InChI:   InChI=1/C17H21NO2/c1-12(2)18-15(9-11-17(19)20)8-10-16(18)14-6-4-13(3)5-7-14/h4-8,10,12H,9,11H2,1-3H3,(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)=58.014 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.36 g/mol  logS: -3.31134  SlogP: 4.15709  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0763589  Sterimol/B1: 2.86962  Sterimol/B2: 4.06872  Sterimol/B3: 4.18479
  Sterimol/B4: 5.06089  Sterimol/L: 16.2901 
 
 Surface and Volume Properties
  Accessible surface: 518.969  Positive charged surface: 308.587  Negative charged surface: 210.382  Volume: 281
  Hydrophobic surface: 383.604  Hydrophilic surface: 135.365
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00855314
CHEMDIV-ZINC00559546