(E)-3-(4-hydroxyphenyl)-2-[2-(quinazolin-4-yloxymethyl)morpholine-4-carbonyl]prop-2-enenitrile
Formula:C23H20N4O4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(E)-3-(4-hydroxyphenyl)-2-[2-(quinazolin-4-yloxymethyl)morpholine-4-carbonyl]prop-2-enenitrile is a drug-like molecule.
| MolName | (E)-3-(4-hydroxyphenyl)-2-[2-(quinazolin-4-yloxymethyl)morpholine-4-carbonyl]prop-2-enenitrile |
| MolecularFormula | C23H20N4O4 |
| Smiles | N#C/C(/C(N1CC(COc2ncnc3ccccc23)OCC1)=O)=C\c(cc1)ccc1O |
| InChI | InChI=1S/C23H20N4O4/c24-12-17(11-16-5-7-18(28)8-6-16)23(29)27-9-10-30-19(13-27)14-31-22-20-3-1-2-4-21(20)25-15-26-22/h1-8,11,15,19,28H,9-10,13-14H2/t19-/m1/s1 |
| InChIK | XTTBSYMETKVAIU-LJQANCHMSA-N |
| TotalMolweight | 416.436 |
| Molweight | 416.436 |
| MonoisotopicMass | 416.148456 |
| CLogP | 2.6179 |
| CLogS | -4.022 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 320 |
| Relative PSA | 0.26622 |
| PolarSurfaceArea | 108.57 |
| Druglikeness | 0.74726 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | twice activated DB |
| Shape Index | 0.58065 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| StereoCenters | 1 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 8 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Aromatic Nitrogens | 2 |
| StereoCon | racemate |
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