2-[(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]ethylazanium
Formula:C20H28N6S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[(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]ethylazanium is a drug-like molecule.
| MolName | 2-[(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]ethylazanium |
| MolecularFormula | C20H28N6S |
| Smiles | [NH3+]CCNc1c2sc3[nH+]c(N4CCCCC4)c(CCCC4)c4c3c2ncn1 |
| InChI | InChI=1S/C20H26N6S/c21-8-9-22-18-17-16(23-12-24-18)15-13-6-2-3-7-14(13)19(25-20(15)27-17)26-10-4-1-5-11-26/h12H,1-11,21H2,(H,22,23,24)/p+2 |
| InChIK | QBLICLBVVLLVCD-UHFFFAOYSA-P |
| TotalMolweight | 384.55 |
| Molweight | 384.55 |
| MonoisotopicMass | 384.209614 |
| CLogP | -2.4192 |
| CLogS | -6.08 |
| H Acceptors | 6 |
| H Donors | 3 |
| TotalSurfaceArea | 277.56 |
| Relative PSA | 0.25865 |
| PolarSurfaceArea | 111.07 |
| Druglikeness | -2.6958 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.51852 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 4 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 13 |
| Sp3Atoms | 13 |
| Symmetricatoms | 2 |
| Amines | 1 |
| AlkylAmines | 1 |
| Aromatic Nitrogens | 3 |
| BasicNitrogens | 2 |
| StereoCon |
Click to Load Molecule:
1 - 2-[(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]ethylazanium | 2 - 2-[(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]ethylazanium
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