[2-(1-adamantyl)-2-oxoethyl] (4E)-4-[(3-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
Formula:C33H32N2O5
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[2-(1-adamantyl)-2-oxoethyl] (4E)-4-[(3-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate is not a drug-like molecule.
| MolName | [2-(1-adamantyl)-2-oxoethyl] (4E)-4-[(3-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate |
| MolecularFormula | C33H32N2O5 |
| Smiles | [O-][N+](c1cc(/C=C2/c3nc4ccccc4c(C(OCC(C4(CC(C5)C6)CC6CC5C4)=O)=O)c3CCC2)ccc1)=O |
| InChI | InChI=1S/C33H32N2O5/c36-29(33-16-21-11-22(17-33)13-23(12-21)18-33)19-40-32(37)30-26-8-1-2-10-28(26)34-31-24(6-4-9-27(30)31)14-20-5-3-7-25(15-20)35(38)39/h1-3,5,7-8,10,14-15,21-23H,4,6,9,11-13,16-19H2 |
| InChIK | GCODDWNURPPSSJ-UHFFFAOYSA-N |
| TotalMolweight | 536.626 |
| Molweight | 536.626 |
| MonoisotopicMass | 536.231123 |
| CLogP | 5.3794 |
| CLogS | -7.778 |
| H Acceptors | 7 |
| TotalSurfaceArea | 391.77 |
| Relative PSA | 0.19774 |
| PolarSurfaceArea | 102.08 |
| Druglikeness | -5.197 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.45 |
| Fragments | 1 |
| Non HAtoms | 40 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 7 |
| Rings Closures | 7 |
| Small Rings | 8 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 16 |
| Symmetricatoms | 6 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - [2-(1-adamantyl)-2-oxoethyl] (4E)-4-[(3-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate | 2 - [2-(1-adamantyl)-2-oxoethyl] (4E)-4-[(3-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
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