Molecule Category Free-form
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key MPHOEFFBQPLYMP-UHFFFAOYSA-N
Smiles Cc1ccc2[nH]c3N(C(=O)n4nc(C)cc4C)C(=O)c5ccccc5c3c2c1
InChI
InChI=1S/C22H18N4O2/c1-12-8-9-18-17(10-12)19-15-6-4-5-7-16(15)21(27)25(20(19)23-18)22(28)26-14(3)11-13(2)24-26/h4-11,23H,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H18N4O2
Molecular Weight 370.4
AlogP 4.51
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Polar Surface Area 70.99
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 28.0

Cross References

Resources Reference
ChEMBL CHEMBL2297526
PubChem 76309554