(1R,9R,10R)-17-(3-phenylprop-2-ynyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol
Formula:C25H27NO
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(1R,9R,10R)-17-(3-phenylprop-2-ynyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol is not a drug-like molecule.
| MolName | (1R,9R,10R)-17-(3-phenylprop-2-ynyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol |
| MolecularFormula | C25H27NO |
| Smiles | Oc1cc([C@@]2(CCCC3)[C@@H]3[C@@H](C3)N(CC#Cc4ccccc4)CC2)c3cc1 |
| InChI | InChI=1S/C25H27NO/c27-21-12-11-20-17-24-22-10-4-5-13-25(22,23(20)18-21)14-16-26(24)15-6-9-19-7-2-1-3-8-19/h1-3,7-8,11-12,18,22,24,27H,4-5,10,13-17H2/t22-,24+,25-/m1/s1 |
| InChIK | VXYBMIFBKLATDR-PZUNEJSGSA-N |
| TotalMolweight | 357.495 |
| Molweight | 357.495 |
| MonoisotopicMass | 357.209264 |
| CLogP | 5.0107 |
| CLogS | -5.429 |
| H Acceptors | 2 |
| H Donors | 1 |
| TotalSurfaceArea | 284.46 |
| Relative PSA | 0.058532 |
| PolarSurfaceArea | 23.47 |
| Druglikeness | -5.7417 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.55556 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 2 |
| Electronegative Atoms | 2 |
| StereoCenters | 3 |
| Rotatable Bond | 2 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 13 |
| Symmetricatoms | 2 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| StereoCon | this enantiomer |
Click to Load Molecule:
1 - (1R,9R,10R)-17-(3-phenylprop-2-ynyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol | 2 - (1R,9R,10R)-17-(3-phenylprop-2-ynyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol
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