5-[(1R,9R,10R)-4-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-17-yl]-1-phenylpentan-1-one
Formula:C27H33NO2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
5-[(1R,9R,10R)-4-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-17-yl]-1-phenylpentan-1-one is not a drug-like molecule.
| MolName | 5-[(1R,9R,10R)-4-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-17-yl]-1-phenylpentan-1-one |
| MolecularFormula | C27H33NO2 |
| Smiles | Oc1cc([C@@]2(CCCC3)[C@@H]3[C@@H](C3)N(CCCCC(c4ccccc4)=O)CC2)c3cc1 |
| InChI | InChI=1S/C27H33NO2/c29-22-13-12-21-18-25-23-10-4-6-14-27(23,24(21)19-22)15-17-28(25)16-7-5-11-26(30)20-8-2-1-3-9-20/h1-3,8-9,12-13,19,23,25,29H,4-7,10-11,14-18H2/t23-,25+,27+/m0/s1 |
| InChIK | QPBWWFZYFRFGSD-VXQMPNGUSA-N |
| TotalMolweight | 403.564 |
| Molweight | 403.564 |
| MonoisotopicMass | 403.251129 |
| CLogP | 5.2238 |
| CLogS | -5.628 |
| H Acceptors | 3 |
| H Donors | 1 |
| TotalSurfaceArea | 313.69 |
| Relative PSA | 0.094648 |
| PolarSurfaceArea | 40.54 |
| Druglikeness | -3.2348 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.56667 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 3 |
| Electronegative Atoms | 3 |
| StereoCenters | 3 |
| Rotatable Bond | 6 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 16 |
| Symmetricatoms | 2 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| StereoCon | this enantiomer |
Click to Load Molecule:
1 - 5-[(1R,9R,10R)-4-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-17-yl]-1-phenylpentan-1-one | 2 - 5-[(1R,9R,10R)-4-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-17-yl]-1-phenylpentan-1-one
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