LigandBoxID:D01104

NAME:Barnidipine hydrochloride;Hypoca
SMILES: COC(c4c(nc(c(c4c3cccc(c3)N(=O)O)C(OC2CCN(C2)Cc1ccccc1)=O)C)C)=O

2D 3D

select 3D conformers:
SDF file MOL2 file

Compound ID of the source

KEGG_DRUG
D01104

Calculated physical properties

MOLECULAR_FORMULA MOLECULAR_WEIGHT MOLECULAR_CHARGE NUM_OF_DONOR
C27H30N3O6 492.552 1 2
NUM_OF_ACCEPTOR NUM_OF_CHIRAL_ATOMS LUMO HOMO
6 3 -3.7266 -11.2707
LOGS LOGP    
-5.8868 4.6491    

Links to the same SMILES compounds

LIGANDBOX D07494
CHEMBL CHEMBL1743257
ZINC ZINC00598360 ZINC00598360 ZINC21297271 ZINC26569563
PUBCHEM 2296 24844540 29413674 29941945 44318184
44318185 44318195 44318266 443868 443869 45260932
45260960 45356886 51071996 51071997 6321240 65884
9914872


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