[2-oxo-2-(1-phenylethylamino)ethyl] (4E)-4-(1,3-benzodioxol-5-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
Formula:C32H28N2O5
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
[2-oxo-2-(1-phenylethylamino)ethyl] (4E)-4-(1,3-benzodioxol-5-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate is not a drug-like molecule.
| MolName | [2-oxo-2-(1-phenylethylamino)ethyl] (4E)-4-(1,3-benzodioxol-5-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate |
| MolecularFormula | C32H28N2O5 |
| Smiles | CC(c1ccccc1)NC(COC(c1c(CCC/C2=C\c(cc3)cc4c3OCO4)c2nc2ccccc12)=O)=O |
| InChI | InChI=1S/C32H28N2O5/c1-20(22-8-3-2-4-9-22)33-29(35)18-37-32(36)30-24-11-5-6-13-26(24)34-31-23(10-7-12-25(30)31)16-21-14-15-27-28(17-21)39-19-38-27/h2-6,8-9,11,13-17,20H,7,10,12,18-19H2,1H3,(H,33,35)/t20-/m0/s1 |
| InChIK | XHQYDGTZSMCERI-FQEVSTJZSA-N |
| TotalMolweight | 520.583 |
| Molweight | 520.583 |
| MonoisotopicMass | 520.199823 |
| CLogP | 5.4961 |
| CLogS | -6.813 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 394.37 |
| Relative PSA | 0.19908 |
| PolarSurfaceArea | 86.75 |
| Druglikeness | 1.3851 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.51282 |
| Fragments | 1 |
| Non HAtoms | 39 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| StereoCenters | 1 |
| Rotatable Bond | 7 |
| Rings Closures | 6 |
| Small Rings | 6 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 22 |
| Sp3Atoms | 10 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| StereoCon | racemate |
Click to Load Molecule:
1 - [2-oxo-2-(1-phenylethylamino)ethyl] (4E)-4-(1,3-benzodioxol-5-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate | 2 - [2-oxo-2-(1-phenylethylamino)ethyl] (4E)-4-(1,3-benzodioxol-5-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
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