| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| May 19th, 2011 | 19 | Yes |
Popular Name: (9aS)-2-[2-(1,4-diazepan-1-yl)ethyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine (9aS)-2-[2-(1,4-diazepan-1-yl)et…
| 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) | 0.49 | 5.06 | -83.44 | 3 | 4 | 2 | 24 | 268.449 | 3 | ↓ |
| Hi High (pH 8-9.5) | 0.49 | 4.32 | -75.03 | 3 | 4 | 2 | 28 | 268.449 | 3 | ↓ |
| Hi High (pH 8-9.5) | 0.49 | 2.17 | -37.14 | 2 | 4 | 1 | 26 | 267.441 | 3 | ↓ |
| Hi High (pH 8-9.5) | 0.49 | 0.93 | -1.22 | 1 | 4 | 0 | 22 | 266.433 | 3 | ↓ |
| Mid Mid (pH 6-8) | 0.49 | 3.09 | -29.04 | 2 | 4 | 1 | 23 | 267.441 | 3 | ↓ |
| Lo Low (pH 4.5-6) | 0.49 | 6.34 | -171.25 | 4 | 4 | 3 | 29 | 269.457 | 3 | ↓ |
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-[2-(1,4-diazepan-1-yl)ethyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine](http://zinc12.docking.org/img/rings/313941.gif)