4-(morpholin-4-ium-4-ylmethyl)-N-[(Z)-[4-(thietan-3-yloxy)phenyl]methylideneamino]benzamide
Formula:C22H26N3O3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-(morpholin-4-ium-4-ylmethyl)-N-[(Z)-[4-(thietan-3-yloxy)phenyl]methylideneamino]benzamide is a drug-like molecule.
| MolName | 4-(morpholin-4-ium-4-ylmethyl)-N-[(Z)-[4-(thietan-3-yloxy)phenyl]methylideneamino]benzamide |
| MolecularFormula | C22H26N3O3S |
| Smiles | O=C(c1ccc(C[NH+]2CCOCC2)cc1)N/N=C\c(cc1)ccc1OC1CSC1 |
| InChI | InChI=1S/C22H25N3O3S/c26-22(19-5-1-18(2-6-19)14-25-9-11-27-12-10-25)24-23-13-17-3-7-20(8-4-17)28-21-15-29-16-21/h1-8,13,21H,9-12,14-16H2,(H,24,26)/p+1 |
| InChIK | FBJIEVHHKOJXBT-UHFFFAOYSA-O |
| TotalMolweight | 412.532 |
| Molweight | 412.532 |
| MonoisotopicMass | 412.169487 |
| CLogP | 0.7284 |
| CLogS | -4.151 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 330.64 |
| Relative PSA | 0.2755 |
| PolarSurfaceArea | 89.66 |
| Druglikeness | 2.7732 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.72414 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 7 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 12 |
| Symmetricatoms | 7 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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