D07905

LigandBoxID:D07905

NAME:Ergometrine
SMILES: OCC(NC(C1CN(C4Cc3cnc2cccc(c32)C4=C1)C)=O)C

2D	3D
	select 3D conformers:
SDF file D07905 [show] [download] [KEGG DRUG]	MOL2 file D07905-01 : [show] [download] D07905-02 : [show] [download] D07905-03 : [show] [download] D07905-04 : [show] [download] D07905-05 : [show] [download]

Suppliers' compound IDs

KEGG_DRUG

Calculated physical properties

MOLECULAR_FORMULA	MOLECULAR_WEIGHT	MOLECULAR_CHARGE	NUM_OF_DONOR
C19H24N3O2	326.420	1	4
NUM_OF_ACCEPTOR	NUM_OF_CHIRAL_ATOMS	LUMO	HOMO
2	4	-3.9160	-11.2890
LOGS	AGGREGATOR_PROBABILITY	CARCINOGENICITY_FN	CARCINOGENICITY_FN_AD
-0.735090017E+00	0.355871418E-02	+	1.3487

Links to the same SMILES compounds

LIGANDBOX	C07543	D01163
CHEMBL	CHEMBL119443	CHEMBL1213135	CHEMBL1328503	CHEMBL1368134	CHEMBL1555758
CHEMBL1617719
ZINC	ZINC03872471	ZINC03872471	ZINC03872472	ZINC03872472	ZINC03872473
ZINC03872473	ZINC03872474	ZINC03872474
PUBCHEM	114828	16667683	16759285	20831151	21155827
3083554	3250	441286	443884	5317168	53384526
5380392	5462632	5486180	60148391	6071	6437065
6508566	6710625	6857771	7059517	7059518	7059519
7059520

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