N'-(10-METHOXY-13H-5,13-DIAZA-DIBENZO[A,I]FLUOREN-6-YL)-N,N-DIMETHYL-PROPANE-1,3-DIAMINE

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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 GDEUZHXVKFARAU-UHFFFAOYSA-N
Smiles COc1ccc2c(ccc3c2[nH]c4c5ccccc5nc(NCCCN(C)C)c34)c1
InChI
InChI=1S/C25H26N4O/c1-29(2)14-6-13-26-25-22-20-11-9-16-15-17(30-3)10-12-18(16)23(20)28-24(22)19-7-4-5-8-21(19)27-25/h4-5,7-12,15,28H,6,13-14H2,1-3H3,(H,26,27)

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H26N4O
Molecular Weight 398.5
AlogP 4.95
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 53.18
Molecular species BASE
Aromatic Rings 5.0
Heavy Atoms 30.0

Cross References

Resources Reference
ChEMBL CHEMBL274096
PubChem 15360568
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