[3H]AF DX-384   

GtoPdb Ligand ID: 368

Synonyms: [3H]AF-DX 384
   
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 2
Rotatable bonds 11
Topological polar surface area 86.26
Molecular weight 478.31
XLogP 3.84
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES CCCN(CC1CCCCN1CCNC(=O)n1c2ccccc2c(=O)[nH]c2c1nccc2)CCC
Isomeric SMILES CCCN(CC1CCCCN1CCNC(=O)n1c2ccccc2c(=O)[nH]c2c1nccc2)CCC
InChI InChI=1S/C27H38N6O2/c1-3-16-31(17-4-2)20-21-10-7-8-18-32(21)19-15-29-27(35)33-24-13-6-5-11-22(24)26(34)30-23-12-9-14-28-25(23)33/h5-6,9,11-14,21H,3-4,7-8,10,15-20H2,1-2H3,(H,29,35)(H,30,34)
InChI Key MZDYABXXPZNUCT-UHFFFAOYSA-N
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InChI standard key Download

Molecular structure representations generated using Open Babel