N-(2-MORPHOLINOETHYL)-11H-INDOLO[3,2-C]QUINOLIN-5-IUM-6-AMINE

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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 SETATRHSLPECHQ-UHFFFAOYSA-N
Smiles C(CN1CCOCC1)Nc2nc3ccccc3c4[nH]c5ccccc5c24
InChI
InChI=1S/C21H22N4O/c1-3-7-17-15(5-1)19-20(23-17)16-6-2-4-8-18(16)24-21(19)22-9-10-25-11-13-26-14-12-25/h1-8,23H,9-14H2,(H,22,24)

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H22N4O
Molecular Weight 346.43
AlogP 3.68
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 53.18
Molecular species BASE
Aromatic Rings 4.0
Heavy Atoms 26.0

Cross References

Resources Reference
ChEMBL CHEMBL605320
PubChem 7311753
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