| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| May 19th, 2011 | 17 | Yes |
Popular Name: (1S,2R)-2-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]cyclohexanamine (1S,2R)-2-[(9aR)-1,3,4,5,7,8,9,9…
| 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) | 1.16 | 5.28 | -29.4 | 3 | 3 | 1 | 34 | 238.399 | 1 | ↓ |
| Hi High (pH 8-9.5) | 1.16 | 3.56 | -0.7 | 2 | 3 | 0 | 32 | 237.391 | 1 | ↓ |
| Mid Mid (pH 6-8) | 1.16 | 6.83 | -100.88 | 4 | 3 | 2 | 35 | 239.407 | 1 | ↓ |
| Mid Mid (pH 6-8) | 1.16 | 5.53 | -115.15 | 4 | 3 | 2 | 35 | 239.407 | 1 | ↓ |
| Mid Mid (pH 6-8) | 1.16 | 5.4 | -93.7 | 4 | 3 | 2 | 35 | 239.407 | 1 | ↓ |
| Lo Low (pH 4.5-6) | 1.16 | 7.07 | -211.93 | 5 | 3 | 3 | 37 | 240.415 | 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-cyclohexyl-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine](http://zinc12.docking.org/img/rings/312769.gif)