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


PUBCHEM-ZINC02525971

 MMsINC code: MMs02893591
Type: Neutral
Formula: C18H15NO2
SMILES:   OC(=O)c1cc(nc2c1cccc2CC)-c1ccccc1
InChI:   InChI=1/C18H15NO2/c1-2-12-9-6-10-14-15(18(20)21)11-16(19-17(12)14)13-7-4-3-5-8-13/h3-11H,2H2,1H3,(H,20,21)

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)=76.8662 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.323 g/mol  logS: -5.01369  SlogP: 4.16237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0294103  Sterimol/B1: 2.06009  Sterimol/B2: 2.5314  Sterimol/B3: 3.45738
  Sterimol/B4: 9.99561  Sterimol/L: 14.0553 
 
 Surface and Volume Properties
  Accessible surface: 512.623  Positive charged surface: 279.017  Negative charged surface: 221.721  Volume: 272.125
  Hydrophobic surface: 387.021  Hydrophilic surface: 125.602
 
 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


MMs02893592
PUBCHEM-ZINC02525971