17-[(Z)-benzylideneamino]-13-(2-phenylethyl)-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one
Formula:C27H20N6O
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
17-[(Z)-benzylideneamino]-13-(2-phenylethyl)-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one is a drug-like molecule.
| MolName | 17-[(Z)-benzylideneamino]-13-(2-phenylethyl)-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one |
| MolecularFormula | C27H20N6O |
| Smiles | O=C1N(CCc2ccccc2)C=Nc2c1c1nc3ccccc3nc1n2/N=C\c1ccccc1 |
| InChI | InChI=1S/C27H20N6O/c34-27-23-24-26(31-22-14-8-7-13-21(22)30-24)33(29-17-20-11-5-2-6-12-20)25(23)28-18-32(27)16-15-19-9-3-1-4-10-19/h1-14,17-18H,15-16H2 |
| InChIK | XRYYOXZVLBIRIY-UHFFFAOYSA-N |
| TotalMolweight | 444.497 |
| Molweight | 444.497 |
| MonoisotopicMass | 444.169859 |
| CLogP | 4.6947 |
| CLogS | -8.617 |
| H Acceptors | 7 |
| TotalSurfaceArea | 340.29 |
| Relative PSA | 0.20106 |
| PolarSurfaceArea | 75.74 |
| Druglikeness | 6.9533 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 34 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 5 |
| Rings Closures | 6 |
| Small Rings | 6 |
| Aromatic Rings | 5 |
| Aromatic Atoms | 25 |
| Sp3Atoms | 2 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Aromatic Nitrogens | 3 |
| StereoCon |
Click to Load Molecule:
1 - 17-[(Z)-benzylideneamino]-13-(2-phenylethyl)-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one | 2 - 17-[(Z)-benzylideneamino]-13-(2-phenylethyl)-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one
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