12-phenyl-15-[(E)-4-phenylbut-3-enyl]-2,10,11-triazatetracyclo[8.5.0.03,8.011,13]pentadeca-1,3,5,7-tetraen-9-one
Formula:C28H25N3O
Mutagenic:low
Tumorigenic:low
Reproductive Effective:high
12-phenyl-15-[(E)-4-phenylbut-3-enyl]-2,10,11-triazatetracyclo[8.5.0.03,8.011,13]pentadeca-1,3,5,7-tetraen-9-one is a drug-like molecule.
| MolName | 12-phenyl-15-[(E)-4-phenylbut-3-enyl]-2,10,11-triazatetracyclo[8.5.0.03,8.011,13]pentadeca-1,3,5,7-tetraen-9-one |
| MolecularFormula | C28H25N3O |
| Smiles | O=C(c(cccc1)c1N=C1C(CC/C=C/c2ccccc2)CC23)N1N2C3c1ccccc1 |
| InChI | InChI=1S/C28H25N3O/c32-28-23-17-9-10-18-24(23)29-27-22(16-8-7-13-20-11-3-1-4-12-20)19-25-26(30(25)31(27)28)21-14-5-2-6-15-21/h1-7,9-15,17-18,22,25-26H,8,16,19H2 |
| InChIK | MESUIWVVIPCEAW-UHFFFAOYSA-N |
| TotalMolweight | 419.527 |
| Molweight | 419.527 |
| MonoisotopicMass | 419.199762 |
| CLogP | 4.0427 |
| CLogS | -5.206 |
| H Acceptors | 4 |
| TotalSurfaceArea | 316.88 |
| Relative PSA | 0.093569 |
| PolarSurfaceArea | 35.68 |
| Druglikeness | -2.4578 |
| Mutagenic | low |
| Tumorigenic | low |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | oxiran/aziridine |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| StereoCenters | 3 |
| Rotatable Bond | 5 |
| Rings Closures | 6 |
| Small Rings | 7 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 7 |
| Symmetricatoms | 4 |
| StereoCon | unknown chirality |
Click to Load Molecule:
1 - 12-phenyl-15-[(E)-4-phenylbut-3-enyl]-2,10,11-triazatetracyclo[8.5.0.03,8.011,13]pentadeca-1,3,5,7-tetraen-9-one | 2 - 12-phenyl-15-[(E)-4-phenylbut-3-enyl]-2,10,11-triazatetracyclo[8.5.0.03,8.011,13]pentadeca-1,3,5,7-tetraen-9-one
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