| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| May 19th, 2011 | 16 | Yes |
Popular Name: (9aR)-2-[(3S)-3-piperidyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine (9aR)-2-[(3S)-3-piperidyl]-1,3,4…
| Type pH range | xlogP | Des A‑Pol Apolar desolvation (kcal/mol) | Des Pol Polar desolvation (kcal/mol) | H Don H-bond donors | H Acc H-bond acceptors | Chg Net charge | tPSA (Ų) | MWT Molecular weight (g/mol) | RB Rotatable bonds | DL |
|---|---|---|---|---|---|---|---|---|---|---|
| Ref Reference (pH 7) | 0.72 | 4.12 | -29.55 | 2 | 3 | 1 | 20 | 224.372 | 1 | ↓ |
| Hi High (pH 8-9.5) | 0.72 | 3.38 | -39.43 | 2 | 3 | 1 | 23 | 224.372 | 1 | ↓ |
| Hi High (pH 8-9.5) | 0.72 | 2.06 | -1.55 | 1 | 3 | 0 | 19 | 223.364 | 1 | ↓ |
No pre-computed analogs available. Try a structural similarity search.
![2,3,4,5,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a][1,4]diazepine](http://zinc12.docking.org/img/rings/22747.gif)
![2-(3-piperidyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine](http://zinc12.docking.org/img/rings/313108.gif)