[9-(4-benzylpiperazin-1-yl)-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-8-yl]-phenylmethanone
Formula:C29H27N3O3
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
[9-(4-benzylpiperazin-1-yl)-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-8-yl]-phenylmethanone is a drug-like molecule.
| MolName | [9-(4-benzylpiperazin-1-yl)-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-8-yl]-phenylmethanone |
| MolecularFormula | C29H27N3O3 |
| Smiles | O=C(c1ccccc1)c(cnc(c1c2)cc3c2OCCO3)c1N1CCN(Cc2ccccc2)CC1 |
| InChI | InChI=1S/C29H27N3O3/c33-29(22-9-5-2-6-10-22)24-19-30-25-18-27-26(34-15-16-35-27)17-23(25)28(24)32-13-11-31(12-14-32)20-21-7-3-1-4-8-21/h1-10,17-19H,11-16,20H2 |
| InChIK | LFKLWERRNLCGDK-UHFFFAOYSA-N |
| TotalMolweight | 465.551 |
| Molweight | 465.551 |
| MonoisotopicMass | 465.205242 |
| CLogP | 4.2809 |
| CLogS | -5.532 |
| H Acceptors | 6 |
| TotalSurfaceArea | 353.81 |
| Relative PSA | 0.14446 |
| PolarSurfaceArea | 54.9 |
| Druglikeness | -1.5115 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.45714 |
| Fragments | 1 |
| Non HAtoms | 35 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 5 |
| Rings Closures | 6 |
| Small Rings | 6 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 22 |
| Sp3Atoms | 11 |
| Symmetricatoms | 6 |
| Amines | 2 |
| AlkylAmines | 1 |
| Aromatic Amines | 1 |
| Aromatic Nitrogens | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - [9-(4-benzylpiperazin-1-yl)-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-8-yl]-phenylmethanone | 2 - [9-(4-benzylpiperazin-1-yl)-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-8-yl]-phenylmethanone
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