2-[2-hydroxyethyl-(7-morpholin-4-yl-10-thia-8,15-diaza-13-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11,13,15-hexaen-12-yl)amino]ethanol
Formula:C20H26N5O3S
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
2-[2-hydroxyethyl-(7-morpholin-4-yl-10-thia-8,15-diaza-13-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11,13,15-hexaen-12-yl)amino]ethanol is a drug-like molecule.
| MolName | 2-[2-hydroxyethyl-(7-morpholin-4-yl-10-thia-8,15-diaza-13-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11,13,15-hexaen-12-yl)amino]ethanol |
| MolecularFormula | C20H26N5O3S |
| Smiles | OCCN(CCO)c1c2sc3nc(N4CCOCC4)c(CCC4)c4c3c2nc[nH+]1 |
| InChI | InChI=1S/C20H25N5O3S/c26-8-4-24(5-9-27)19-17-16(21-12-22-19)15-13-2-1-3-14(13)18(23-20(15)29-17)25-6-10-28-11-7-25/h12,26-27H,1-11H2/p+1 |
| InChIK | WIFABFXCNCUXKD-UHFFFAOYSA-O |
| TotalMolweight | 416.524 |
| Molweight | 416.524 |
| MonoisotopicMass | 416.175635 |
| CLogP | -0.6276 |
| CLogS | -4.614 |
| H Acceptors | 8 |
| H Donors | 3 |
| TotalSurfaceArea | 291.37 |
| Relative PSA | 0.29378 |
| PolarSurfaceArea | 124.33 |
| Druglikeness | -1.6105 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | low |
| Nasty Functions | |
| Shape Index | 0.48276 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 6 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 13 |
| Sp3Atoms | 16 |
| Symmetricatoms | 5 |
| Aromatic Nitrogens | 3 |
| BasicNitrogens | 1 |
| StereoCon |
Click to Load Molecule:
1 - 2-[2-hydroxyethyl-(7-morpholin-4-yl-10-thia-8,15-diaza-13-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11,13,15-hexaen-12-yl)amino]ethanol | 2 - 2-[2-hydroxyethyl-(7-morpholin-4-yl-10-thia-8,15-diaza-13-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11,13,15-hexaen-12-yl)amino]ethanol
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