3-[(8-piperidin-1-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-9-ium-13-yl)amino]propan-1-ol
Formula:C21H28N5OS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
3-[(8-piperidin-1-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-9-ium-13-yl)amino]propan-1-ol is a drug-like molecule.
| MolName | 3-[(8-piperidin-1-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-9-ium-13-yl)amino]propan-1-ol |
| MolecularFormula | C21H28N5OS |
| Smiles | OCCCNc1c2sc3[nH+]c(N4CCCCC4)c(CCCC4)c4c3c2ncn1 |
| InChI | InChI=1S/C21H27N5OS/c27-12-6-9-22-19-18-17(23-13-24-19)16-14-7-2-3-8-15(14)20(25-21(16)28-18)26-10-4-1-5-11-26/h13,27H,1-12H2,(H,22,23,24)/p+1 |
| InChIK | VNMQLIFSHHZFDN-UHFFFAOYSA-O |
| TotalMolweight | 398.553 |
| Molweight | 398.553 |
| MonoisotopicMass | 398.201455 |
| CLogP | 1.6038 |
| CLogS | -6.274 |
| H Acceptors | 6 |
| H Donors | 3 |
| TotalSurfaceArea | 289.94 |
| Relative PSA | 0.24284 |
| PolarSurfaceArea | 103.66 |
| Druglikeness | -3.4262 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.53571 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 5 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 13 |
| Sp3Atoms | 14 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 3 |
| BasicNitrogens | 1 |
| StereoCon |
Click to Load Molecule:
1 - 3-[(8-piperidin-1-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-9-ium-13-yl)amino]propan-1-ol | 2 - 3-[(8-piperidin-1-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-9-ium-13-yl)amino]propan-1-ol
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