(1S,9R)-11-[(2R)-2-hydroxy-3-(3-hydroxyanilino)propyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
Formula:C20H25N3O3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(1S,9R)-11-[(2R)-2-hydroxy-3-(3-hydroxyanilino)propyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is a drug-like molecule.
| MolName | (1S,9R)-11-[(2R)-2-hydroxy-3-(3-hydroxyanilino)propyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one |
| MolecularFormula | C20H25N3O3 |
| Smiles | O[C@H](CNc1cc(O)ccc1)CN(C[C@@H](C1)CN23)C[C@H]1C3=CC=CC2=O |
| InChI | InChI=1S/C20H25N3O3/c24-17-4-1-3-16(8-17)21-9-18(25)13-22-10-14-7-15(12-22)19-5-2-6-20(26)23(19)11-14/h1-6,8,14-15,18,21,24-25H,7,9-13H2/t14-,15-,18+/m0/s1 |
| InChIK | NIESREDNVAQROX-RLFYNMQTSA-N |
| TotalMolweight | 355.437 |
| Molweight | 355.437 |
| MonoisotopicMass | 355.189592 |
| CLogP | 0.8661 |
| CLogS | -1.809 |
| H Acceptors | 6 |
| H Donors | 3 |
| TotalSurfaceArea | 266.54 |
| Relative PSA | 0.21685 |
| PolarSurfaceArea | 76.04 |
| Druglikeness | 4.3965 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.57692 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| StereoCenters | 3 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 12 |
| Amides | 1 |
| Amines | 2 |
| AlkylAmines | 1 |
| Aromatic Amines | 1 |
| BasicNitrogens | 1 |
| StereoCon | this enantiomer |
Click to Load Molecule:
1 - (1S,9R)-11-[(2R)-2-hydroxy-3-(3-hydroxyanilino)propyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one | 2 - (1S,9R)-11-[(2R)-2-hydroxy-3-(3-hydroxyanilino)propyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off