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


PUBCHEM-ZINC06279181

 MMsINC code: MMs03654627
Type: Neutral
Formula: C14H15NO2
SMILES:   OC(=O)c1cc(nc2c1cc(cc2)C)C(C)C
InChI:   InChI=1/C14H15NO2/c1-8(2)13-7-11(14(16)17)10-6-9(3)4-5-12(10)15-13/h4-8H,1-3H3,(H,16,17)

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)=59.2615 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.279 g/mol  logS: -3.13367  SlogP: 3.36482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.057382  Sterimol/B1: 3.17739  Sterimol/B2: 3.52537  Sterimol/B3: 4.5309
  Sterimol/B4: 5.96028  Sterimol/L: 13.1922 
 
 Surface and Volume Properties
  Accessible surface: 455.985  Positive charged surface: 282.34  Negative charged surface: 168.334  Volume: 229
  Hydrophobic surface: 313.325  Hydrophilic surface: 142.66
 
 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


MMs03654628
PUBCHEM-ZINC06279181