8,13-di(piperidin-1-yl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-14-ium
Formula:C23H30N5S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
8,13-di(piperidin-1-yl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-14-ium is a drug-like molecule.
| MolName | 8,13-di(piperidin-1-yl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-14-ium |
| MolecularFormula | C23H30N5S |
| Smiles | C(CC1)CCN1c1c2sc3nc(N4CCCCC4)c(CCCC4)c4c3c2nc[nH+]1 |
| InChI | InChI=1S/C23H29N5S/c1-5-11-27(12-6-1)21-17-10-4-3-9-16(17)18-19-20(29-23(18)26-21)22(25-15-24-19)28-13-7-2-8-14-28/h15H,1-14H2/p+1 |
| InChIK | VGINUKUSRJAMLE-UHFFFAOYSA-O |
| TotalMolweight | 408.592 |
| Molweight | 408.592 |
| MonoisotopicMass | 408.22219 |
| CLogP | 2.8558 |
| CLogS | -7.143 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 296.45 |
| Relative PSA | 0.16664 |
| PolarSurfaceArea | 74.64 |
| Druglikeness | -1.6034 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.48276 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 2 |
| Rings Closures | 6 |
| Small Rings | 6 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 13 |
| Sp3Atoms | 16 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 3 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - 8,13-di(piperidin-1-yl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-14-ium | 2 - 8,13-di(piperidin-1-yl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-14-ium
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