2-[2-hydroxyethyl-(8-morpholin-4-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-14-ium-13-yl)amino]ethanol
Formula:C21H28N5O3S
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
2-[2-hydroxyethyl-(8-morpholin-4-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-14-ium-13-yl)amino]ethanol is a drug-like molecule.
| MolName | 2-[2-hydroxyethyl-(8-morpholin-4-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-14-ium-13-yl)amino]ethanol |
| MolecularFormula | C21H28N5O3S |
| Smiles | OCCN(CCO)c1c2sc3nc(N4CCOCC4)c(CCCC4)c4c3c2nc[nH+]1 |
| InChI | InChI=1S/C21H27N5O3S/c27-9-5-25(6-10-28)20-18-17(22-13-23-20)16-14-3-1-2-4-15(14)19(24-21(16)30-18)26-7-11-29-12-8-26/h13,27-28H,1-12H2/p+1 |
| InChIK | NTFIXEKMMYPNIY-UHFFFAOYSA-O |
| TotalMolweight | 430.551 |
| Molweight | 430.551 |
| MonoisotopicMass | 430.191285 |
| CLogP | -0.2856 |
| CLogS | -4.884 |
| H Acceptors | 8 |
| H Donors | 3 |
| TotalSurfaceArea | 305.13 |
| Relative PSA | 0.28054 |
| PolarSurfaceArea | 124.33 |
| Druglikeness | -3.9405 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | low |
| Nasty Functions | |
| Shape Index | 0.46667 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 6 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 13 |
| Sp3Atoms | 17 |
| Symmetricatoms | 5 |
| Aromatic Nitrogens | 3 |
| BasicNitrogens | 1 |
| StereoCon |
Click to Load Molecule:
1 - 2-[2-hydroxyethyl-(8-morpholin-4-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-14-ium-13-yl)amino]ethanol | 2 - 2-[2-hydroxyethyl-(8-morpholin-4-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-14-ium-13-yl)amino]ethanol
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