D05024

LigandBoxID:D05024

NAME:Mibefradil dihydrochloride;Posicor
SMILES: COCC(OC4(CCc3cc(ccc3C4C(C)C)F)CCN(CCCc1nc2ccccc2n1)C)=O

2D	3D
	select 3D conformers:
SDF file D05024 [show] [download] [KEGG DRUG]	MOL2 file D05024-01 : [show] [download] D05024-01o : [show] [download] D05024-02 : [show] [download] D05024-03 : [show] [download] D05024-04 : [show] [download]

Suppliers' compound IDs

KEGG_DRUG

Calculated physical properties

MOLECULAR_FORMULA	MOLECULAR_WEIGHT	MOLECULAR_CHARGE	NUM_OF_DONOR
C29H39N3O3F	496.647	1	2
NUM_OF_ACCEPTOR	NUM_OF_CHIRAL_ATOMS	LUMO	HOMO
4	3	-3.9440	-11.1230
LOGS	AGGREGATOR_PROBABILITY	CARCINOGENICITY_FN	CARCINOGENICITY_FN_AD
-0.587812996E+01	0.849417865E+00	+	2.0043

Links to the same SMILES compounds

LIGANDBOX	C07222	D08217
CHEMBL	CHEMBL1256688	CHEMBL1421212	CHEMBL1534525	CHEMBL45816
ZINC	ZINC03782486
PUBCHEM	10393179	10393180	16219666	16746591	18177380
23623618	24848209	49794951	51371209	5230270	53313153
58451441	58451469	58590053	60662	60663

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