| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| May 19th, 2011 | 17 | Yes |
Popular Name: (9aR)-2-[(3R)-azepan-3-yl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine (9aR)-2-[(3R)-azepan-3-yl]-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) | 1.22 | 4.45 | -29.11 | 2 | 3 | 1 | 20 | 238.399 | 1 | ↓ |
| Hi High (pH 8-9.5) | 1.22 | 3.87 | -38.41 | 2 | 3 | 1 | 23 | 238.399 | 1 | ↓ |
| Hi High (pH 8-9.5) | 1.22 | 2.46 | -1.51 | 1 | 3 | 0 | 19 | 237.391 | 1 | ↓ |
| Hi High (pH 8-9.5) | 1.22 | 4.03 | -29.48 | 2 | 3 | 1 | 20 | 238.399 | 1 | ↓ |
| Mid Mid (pH 6-8) | 1.22 | 5.43 | -83.92 | 3 | 3 | 2 | 24 | 239.407 | 1 | ↓ |
| Mid Mid (pH 6-8) | 1.22 | 5.99 | -99.54 | 3 | 3 | 2 | 21 | 239.407 | 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-(azepan-3-yl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine](http://zinc12.docking.org/img/rings/313753.gif)