3-[(E)-3-(4-benzylpiperazin-1-yl)-3-oxoprop-1-enyl]-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one
Formula:C26H27N3O2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
3-[(E)-3-(4-benzylpiperazin-1-yl)-3-oxoprop-1-enyl]-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one is a drug-like molecule.
| MolName | 3-[(E)-3-(4-benzylpiperazin-1-yl)-3-oxoprop-1-enyl]-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one |
| MolecularFormula | C26H27N3O2 |
| Smiles | O=C(/C=C/C1=Cc(cccc2CCC3)c2N3C1=O)N1CCN(Cc2ccccc2)CC1 |
| InChI | InChI=1S/C26H27N3O2/c30-24(28-16-14-27(15-17-28)19-20-6-2-1-3-7-20)12-11-23-18-22-9-4-8-21-10-5-13-29(25(21)22)26(23)31/h1-4,6-9,11-12,18H,5,10,13-17,19H2 |
| InChIK | NROMSKAZSYNFJM-UHFFFAOYSA-N |
| TotalMolweight | 413.519 |
| Molweight | 413.519 |
| MonoisotopicMass | 413.210327 |
| CLogP | 3.4306 |
| CLogS | -3.44 |
| H Acceptors | 5 |
| TotalSurfaceArea | 320.21 |
| Relative PSA | 0.11471 |
| PolarSurfaceArea | 43.86 |
| Druglikeness | 6.3031 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.58065 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 4 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 9 |
| Symmetricatoms | 4 |
| Amides | 2 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - 3-[(E)-3-(4-benzylpiperazin-1-yl)-3-oxoprop-1-enyl]-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one | 2 - 3-[(E)-3-(4-benzylpiperazin-1-yl)-3-oxoprop-1-enyl]-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one
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