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]ethanol
Formula:C20H26N5OS
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]ethanol 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]ethanol |
| MolecularFormula | C20H26N5OS |
| Smiles | OCCNc1c2sc3[nH+]c(N4CCCCC4)c(CCCC4)c4c3c2ncn1 |
| InChI | InChI=1S/C20H25N5OS/c26-11-8-21-18-17-16(22-12-23-18)15-13-6-2-3-7-14(13)19(24-20(15)27-17)25-9-4-1-5-10-25/h12,26H,1-11H2,(H,21,22,23)/p+1 |
| InChIK | JWITWLPCJYRWRL-UHFFFAOYSA-O |
| TotalMolweight | 384.526 |
| Molweight | 384.526 |
| MonoisotopicMass | 384.185805 |
| CLogP | 1.1494 |
| CLogS | -6.004 |
| H Acceptors | 6 |
| H Donors | 3 |
| TotalSurfaceArea | 276.18 |
| Relative PSA | 0.25494 |
| PolarSurfaceArea | 103.66 |
| Druglikeness | -1.5035 |
| 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 |
| Aromatic Nitrogens | 3 |
| BasicNitrogens | 1 |
| 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]ethanol | 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]ethanol
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