D00521

LigandBoxID:D00521

NAME:Terfenadine;Seldane
SMILES: OC(c4ccc(cc4)C(C)(C)C)CCCN3CCC(C(c1ccccc1)(c2ccccc2)O)CC3

2D	3D
	select 3D conformers:
SDF file D00521 [show] [download] [KEGG DRUG]	MOL2 file D00521-01 : [show] [download] D00521-02 : [show] [download]

Suppliers' compound IDs

KEGG_DRUG

Calculated physical properties

MOLECULAR_FORMULA	MOLECULAR_WEIGHT	MOLECULAR_CHARGE	NUM_OF_DONOR
C32H42NO2	472.693	1	3
NUM_OF_ACCEPTOR	NUM_OF_CHIRAL_ATOMS	LUMO	HOMO
2	1	-3.7980	-11.8180
LOGS	AGGREGATOR_PROBABILITY	CARCINOGENICITY_FN	CARCINOGENICITY_FN_AD
-0.651833010E+01	0.933814049E+00	+	2.0492

Links to the same SMILES compounds

LIGANDBOX	01513422	C07463
CHEMBL	CHEMBL17157	CHEMBL303454	CHEMBL432527
ZINC	ZINC03812892	ZINC03831511
PUBCHEM	11497463	20380011	21918847	3083008	5405
6604035	7048575	7048802	7048803	9831318	9832424

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