LigandBoxID:D08561

NAME:Tandospirone
SMILES: C(CN2CCN(c1ncccn1)CC2)CCN4C(C5C3CCC(C5C4=O)C3)=O

2D 3D

select 3D conformers:
SDF file MOL2 file

Compound ID of the source

KEGG_DRUG
D08561

Calculated physical properties

MOLECULAR_FORMULA MOLECULAR_WEIGHT MOLECULAR_CHARGE NUM_OF_DONOR
C21H30N5O2 384.504 1 1
NUM_OF_ACCEPTOR NUM_OF_CHIRAL_ATOMS LUMO HOMO
4 4 -3.8661 -12.3086
LOGS LOGP    
-3.5878 3.1126    

Links to the same SMILES compounds

LIGANDBOX D01992
CHEMBL CHEMBL1628275 CHEMBL274047 CHEMBL283968 CHEMBL28764
ZINC ZINC01545034 ZINC01545034 ZINC01851395 ZINC03875051 ZINC13761783
PUBCHEM 11377383 13422622 13422623 19013168 23306058
23306059 25879069 44345086 5282465 5282466 5378
56832547 56832600 56832601 56832602 56832603 56832604
56832656 56832657 56832658 56832659 56832660 56832709
56832710 60558 60559 91273 9951983 9959845
9959846


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