1-[6-[4-(diethylamino)-2-methoxyphenyl]-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
Formula:C25H29N5O3S
Mutagenic:none
Tumorigenic:high
Reproductive Effective:none
1-[6-[4-(diethylamino)-2-methoxyphenyl]-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone is a drug-like molecule.
| MolName | 1-[6-[4-(diethylamino)-2-methoxyphenyl]-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone |
| MolecularFormula | C25H29N5O3S |
| Smiles | CCN(CC)c1cc(OC)c(C2Oc3nc(SCC)nnc3-c(cccc3)c3N2C(C)=O)cc1 |
| InChI | InChI=1S/C25H29N5O3S/c1-6-29(7-2)17-13-14-19(21(15-17)32-5)24-30(16(4)31)20-12-10-9-11-18(20)22-23(33-24)26-25(28-27-22)34-8-3/h9-15,24H,6-8H2,1-5H3/t24-/m0/s1 |
| InChIK | TZZRFEYUINNBPS-DEOSSOPVSA-N |
| TotalMolweight | 479.603 |
| Molweight | 479.603 |
| MonoisotopicMass | 479.19911 |
| CLogP | 4.3592 |
| CLogS | -5.66 |
| H Acceptors | 8 |
| TotalSurfaceArea | 366.48 |
| Relative PSA | 0.24705 |
| PolarSurfaceArea | 105.98 |
| Druglikeness | 3.29 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.44118 |
| Fragments | 1 |
| Non HAtoms | 34 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| StereoCenters | 1 |
| Rotatable Bond | 7 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 12 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Amines | 1 |
| Aromatic Amines | 1 |
| Aromatic Nitrogens | 3 |
| StereoCon | racemate |
Click to Load Molecule:
1 - 1-[6-[4-(diethylamino)-2-methoxyphenyl]-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone | 2 - 1-[6-[4-(diethylamino)-2-methoxyphenyl]-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
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