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


ENAMINE-ZINC03200237

 MMsINC code: MMs01304085
Type: Tautomer
Formula: C18H16N2O2
SMILES:   O=C/1N(C(=O)c2c(cccc2)\C\1=C/N(C)C)c1ccccc1
InChI:   InChI=1/C18H16N2O2/c1-19(2)12-16-14-10-6-7-11-15(14)17(21)20(18(16)22)13-8-4-3-5-9-13/h3-12H,1-2H3/b16-12+

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)=2449.23 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.338 g/mol  logS: -3.93864  SlogP: 2.7761  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0695128  Sterimol/B1: 2.24523  Sterimol/B2: 4.22352  Sterimol/B3: 4.23108
  Sterimol/B4: 6.82103  Sterimol/L: 14.4289 
 
 Surface and Volume Properties
  Accessible surface: 515.486  Positive charged surface: 326.779  Negative charged surface: 188.707  Volume: 282.875
  Hydrophobic surface: 460.554  Hydrophilic surface: 54.932
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:  
   
Parent related molecule:


MMs01304084
ENAMINE-ZINC03200237