2-[benzyl-(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:C25H28N5O2S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[benzyl-(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-[benzyl-(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 | C25H28N5O2S |
| Smiles | OCCN(Cc1ccccc1)c1c2sc3nc(N4CCOCC4)c(CCC4)c4c3c2nc[nH+]1 |
| InChI | InChI=1S/C25H27N5O2S/c31-12-9-30(15-17-5-2-1-3-6-17)24-22-21(26-16-27-24)20-18-7-4-8-19(18)23(28-25(20)33-22)29-10-13-32-14-11-29/h1-3,5-6,16,31H,4,7-15H2/p+1 |
| InChIK | BXBLLQMIVLYDIY-UHFFFAOYSA-O |
| TotalMolweight | 462.596 |
| Molweight | 462.596 |
| MonoisotopicMass | 462.19637 |
| CLogP | 1.3109 |
| CLogS | -6.144 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 331.02 |
| Relative PSA | 0.21902 |
| PolarSurfaceArea | 104.1 |
| Druglikeness | -1.435 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.48485 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 6 |
| Rings Closures | 6 |
| Small Rings | 6 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 19 |
| Sp3Atoms | 14 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 3 |
| BasicNitrogens | 1 |
| StereoCon |
Click to Load Molecule:
1 - 2-[benzyl-(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-[benzyl-(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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