(9S)-12-benzyl-9-ethyl-9-methyl-12,14,15,16,17-pentazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,13,15-hexaen-11-one
Formula:C22H21N5O
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(9S)-12-benzyl-9-ethyl-9-methyl-12,14,15,16,17-pentazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,13,15-hexaen-11-one is not a drug-like molecule.
| MolName | (9S)-12-benzyl-9-ethyl-9-methyl-12,14,15,16,17-pentazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,13,15-hexaen-11-one |
| MolecularFormula | C22H21N5O |
| Smiles | CC[C@@](C)(Cc1c2cccc1)C1=C2n2nnnc2N(Cc2ccccc2)C1=O |
| InChI | InChI=1S/C22H21N5O/c1-3-22(2)13-16-11-7-8-12-17(16)19-18(22)20(28)26(21-23-24-25-27(19)21)14-15-9-5-4-6-10-15/h4-12H,3,13-14H2,1-2H3/t22-/m0/s1 |
| InChIK | IYSGUMXLGINQIO-QFIPXVFZSA-N |
| TotalMolweight | 371.443 |
| Molweight | 371.443 |
| MonoisotopicMass | 371.17461 |
| CLogP | 5.0379 |
| CLogS | -6.28 |
| H Acceptors | 6 |
| TotalSurfaceArea | 278.44 |
| Relative PSA | 0.20245 |
| PolarSurfaceArea | 63.91 |
| Druglikeness | 4.7831 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.46429 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| StereoCenters | 1 |
| Rotatable Bond | 3 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 6 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Aromatic Nitrogens | 4 |
| StereoCon | this enantiomer |
Click to Load Molecule:
1 - (9S)-12-benzyl-9-ethyl-9-methyl-12,14,15,16,17-pentazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,13,15-hexaen-11-one | 2 - (9S)-12-benzyl-9-ethyl-9-methyl-12,14,15,16,17-pentazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,13,15-hexaen-11-one
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