N-[8-METHYL-4-(PIPERIDIN-1-YL)[1,2,4]TRIAZOLO[4,3-A]QUINOXALIN-1-YL]BENZAMIDE

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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 FIWBQRFEEXFFDW-UHFFFAOYSA-N
Smiles Cc1ccc2nc(N3CCCCC3)c4nnc(NC(=O)c5ccccc5)n4c2c1
InChI
InChI=1S/C22H22N6O/c1-15-10-11-17-18(14-15)28-20(19(23-17)27-12-6-3-7-13-27)25-26-22(28)24-21(29)16-8-4-2-5-9-16/h2,4-5,8-11,14H,3,6-7,12-13H2,1H3,(H,24,26,29)

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H22N6O
Molecular Weight 386.45
AlogP 4.65
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 75.42
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 29.0

Cross References

Resources Reference
ChEMBL CHEMBL2237276
PubChem 71465643
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