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


PUBCHEM-ZINC06452600

 MMsINC code: MMs03741340
Type: Neutral
Formula: C23H18N2O3
SMILES:   OC=1N(Cc2ccccc2)C(=O)c2c(cccc2)C=1\C=N\c1cc(O)ccc1
InChI:   InChI=1/C23H18N2O3/c26-18-10-6-9-17(13-18)24-14-21-19-11-4-5-12-20(19)22(27)25(23(21)28)15-16-7-2-1-3-8-16/h1-14,26,28H,15H2/b24-14+

Download   format file 
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)=105.103 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.408 g/mol  logS: -5.15  SlogP: 4.9437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0642372  Sterimol/B1: 2.28518  Sterimol/B2: 3.17745  Sterimol/B3: 5.35856
  Sterimol/B4: 9.08333  Sterimol/L: 17.0023 
 
 Surface and Volume Properties
  Accessible surface: 626.916  Positive charged surface: 359.397  Negative charged surface: 267.519  Volume: 352.875
  Hydrophobic surface: 508.553  Hydrophilic surface: 118.363
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: no related molecules available.