LigandBoxID:D07837

NAME:Dihydroergotamine;Neomigran
SMILES: O=C(C2CN(C7Cc6cnc4cccc(c64)C7C2)C)NC3(OC8(C5CCCN5C(C(N8C3=O)Cc1ccccc1)=O)O)C

2D 3D

select 3D conformers:
SDF file MOL2 file

Compound ID of the source

KEGG_DRUG
D07837

Calculated physical properties

MOLECULAR_FORMULA MOLECULAR_WEIGHT MOLECULAR_CHARGE NUM_OF_DONOR
C33H38N5O5 584.697 1 4
NUM_OF_ACCEPTOR NUM_OF_CHIRAL_ATOMS LUMO HOMO
5 8 -3.6765 -11.2850
LOGS LOGP    
-6.1229 4.4907    

Links to the same SMILES compounds

LIGANDBOX C07798 D02211 D07838 HTS1610-00135169 HTS1610-00135170
HTS1610-00246805 HTS1610-02682866 HTS1610-02682867 PDB_2GM
CHEMBL CHEMBL1200517 CHEMBL1364700 CHEMBL1396675 CHEMBL1514911 CHEMBL1552095
CHEMBL1552202 CHEMBL1555667 CHEMBL1616967 CHEMBL1619386 CHEMBL1623887 CHEMBL1705108
CHEMBL1732 CHEMBL1740554
ZINC ZINC03978005 ZINC14880002
PUBCHEM 10531 11870330 11870331 11870332 11870333
11870334 11870335 11979873 12082315 13506008 15558933
16219228 16219229 16757667 16757668 196199 21151288
23930391 24847906 24867491 261493 3037136 3066
4166274 43834421 44134676 44155030 44272242 44630236
50936915 50989987 50989988 517557 57414061 57417251
57466452 59827870 6419911 6420006 6426689 6604095
6604096 6604499 6604500 6604687 6604725 6713918
7067359 7067802 7067803 71171 9811957 9812499


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