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


ASINEX-ZINC00001824

MMsINC code: MMs00059258

Type: Neutral
Formula: C14H14N2O2
SMILES:   OC(=O)c1cccnc1Nc1cccc(C)c1C
InChI:   InChI=1/C14H14N2O2/c1-9-5-3-7-12(10(9)2)16-13-11(14(17)18)6-4-8-15-13/h3-8H,1-2H3,(H,15,16)(H,17,18)

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)=74.1819 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.278 g/mol  logS: -2.66211  SlogP: 3.14024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0325848  Sterimol/B1: 2.56566  Sterimol/B2: 3.13449  Sterimol/B3: 4.20355
  Sterimol/B4: 5.35321  Sterimol/L: 13.1813 
 
 Surface and Volume Properties
  Accessible surface: 449.162  Positive charged surface: 287.118  Negative charged surface: 162.044  Volume: 236.25
  Hydrophobic surface: 355.159  Hydrophilic surface: 94.003
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00059259
ASINEX-ZINC00001824