[2-(cyclohexanecarbonylamino)-2-oxoethyl] (4E)-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
Formula:C28H28N2O4S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[2-(cyclohexanecarbonylamino)-2-oxoethyl] (4E)-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate is a drug-like molecule.
| MolName | [2-(cyclohexanecarbonylamino)-2-oxoethyl] (4E)-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate |
| MolecularFormula | C28H28N2O4S |
| Smiles | O=C(COC(c1c(CCC/C2=C\c3cccs3)c2nc2ccccc12)=O)NC(C1CCCCC1)=O |
| InChI | InChI=1S/C28H28N2O4S/c31-24(30-27(32)18-8-2-1-3-9-18)17-34-28(33)25-21-12-4-5-14-23(21)29-26-19(10-6-13-22(25)26)16-20-11-7-15-35-20/h4-5,7,11-12,14-16,18H,1-3,6,8-10,13,17H2,(H,30,31,32) |
| InChIK | NVHVXPHFQAGLAD-UHFFFAOYSA-N |
| TotalMolweight | 488.606 |
| Molweight | 488.606 |
| MonoisotopicMass | 488.176978 |
| CLogP | 4.9473 |
| CLogS | -6.326 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 371.08 |
| Relative PSA | 0.24768 |
| PolarSurfaceArea | 113.6 |
| Druglikeness | 0.78877 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.51429 |
| Fragments | 1 |
| Non HAtoms | 35 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 6 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 11 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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1 - [2-(cyclohexanecarbonylamino)-2-oxoethyl] (4E)-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate | 2 - [2-(cyclohexanecarbonylamino)-2-oxoethyl] (4E)-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
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