LigandBoxID:D00681

NAME:Methysergide maleate;Sansert
SMILES: CCC(NC(C1CN(C4Cc2cn(c3cccc(c32)C4=C1)C)C)=O)CO

2D 3D

select 3D conformers:
SDF file MOL2 file

Compound ID of the source

KEGG_DRUG
D00681

Calculated physical properties

MOLECULAR_FORMULA MOLECULAR_WEIGHT MOLECULAR_CHARGE NUM_OF_DONOR
C21H28N3O2 354.474 1 3
NUM_OF_ACCEPTOR NUM_OF_CHIRAL_ATOMS LUMO HOMO
2 4 -3.6684 -11.0689
LOGS LOGP    
-5.3022 0.7898    

Links to the same SMILES compounds

LIGANDBOX C07199 D02357
CHEMBL CHEMBL1065 CHEMBL1200938 CHEMBL1364291 CHEMBL1397576 CHEMBL1437801
CHEMBL153746 CHEMBL436174
ZINC ZINC01731588 ZINC01731588
PUBCHEM 108225 16682331 21158509 23616824 24867517
4163 44134827 44345810 44368276 5281073 54606933
6540428 6603909 6604697 6915830 9681


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