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Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
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Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [4-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-1-methyl-4-piperidyl]methanami [4-[(9aR)-1,3,4,5,7,8,9,9a-octah…

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Physical Representations

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) 0.19 5.34 -176.4 5 4 3 40 269.457 2 ↓
Hi High (pH 8-9.5) 0.19 3.53 -108.53 4 4 2 39 268.449 2 ↓
Hi High (pH 8-9.5) 0.19 2.81 -36.03 3 4 1 37 267.441 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [4-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-1-isopropyl-4-piperidyl]methan [4-[(9aR)-1,3,4,5,7,8,9,9a-octah…

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Physical Representations

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) 0.86 6.52 -178.21 5 4 3 40 297.511 3 ↓
Hi High (pH 8-9.5) 0.86 4 -33.22 3 4 1 37 295.495 3 ↓
Hi High (pH 8-9.5) 0.86 4.72 -108.89 4 4 2 39 296.503 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [4-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-1-ethyl-4-piperidyl]methanamin [4-[(9aR)-1,3,4,5,7,8,9,9a-octah…

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Physical Representations

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) 0.56 6 -177.56 5 4 3 40 283.484 3 ↓
Hi High (pH 8-9.5) 0.56 3.46 -34.69 3 4 1 37 281.468 3 ↓
Hi High (pH 8-9.5) 0.56 4.19 -108.78 4 4 2 39 282.476 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [4-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-1-propyl-4-piperidyl]methanami [4-[(9aR)-1,3,4,5,7,8,9,9a-octah…

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Physical Representations

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) 1.07 6.74 -179.85 5 4 3 40 297.511 4 ↓
Hi High (pH 8-9.5) 1.07 4.94 -110.46 4 4 2 39 296.503 4 ↓
Hi High (pH 8-9.5) 1.07 4.21 -35.39 3 4 1 37 295.495 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (9aR)-2-(4-piperidyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine (9aR)-2-(4-piperidyl)-1,3,4,5,7,…

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Physical Representations

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 5.04 -82.53 3 3 2 24 225.38 1 ↓
Hi High (pH 8-9.5) 0.72 3.5 -39.76 2 3 1 23 224.372 1 ↓
Lo Low (pH 4.5-6) 0.72 7.05 -185.66 4 3 3 25 226.388 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (9aS)-2-(4-piperidyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine (9aS)-2-(4-piperidyl)-1,3,4,5,7,…

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Physical Representations

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 4.71 -80.95 3 3 2 24 225.38 1 ↓
Hi High (pH 8-9.5) 0.72 2.55 -38.88 2 3 1 23 224.372 1 ↓
Lo Low (pH 4.5-6) 0.72 6.74 -187.68 4 3 3 25 226.388 1 ↓

Parameters Provided:

ring.id = 312846
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 312846 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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