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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-[2-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]ethoxy]aniline 4-[2-[(9aR)-1,3,4,5,7,8,9,9a-oct…

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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) 1.65 5.9 -30.89 3 4 1 43 276.404 4 ↓
Hi High (pH 8-9.5) 1.65 4.33 -4.5 2 4 0 42 275.396 4 ↓
Lo Low (pH 4.5-6) 1.65 7.85 -102.9 4 4 2 44 277.412 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[2-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]ethoxy]aniline 3-[2-[(9aR)-1,3,4,5,7,8,9,9a-oct…

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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) 1.63 5.91 -31.28 3 4 1 43 276.404 4 ↓
Hi High (pH 8-9.5) 1.63 4.34 -4.75 2 4 0 42 275.396 4 ↓
Lo Low (pH 4.5-6) 1.63 7.85 -103.67 4 4 2 44 277.412 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]ethoxy]aniline 2-[2-[(9aR)-1,3,4,5,7,8,9,9a-oct…

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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) 2.01 6.03 -31.25 3 4 1 43 276.404 4 ↓
Hi High (pH 8-9.5) 2.01 4.46 -3.9 2 4 0 42 275.396 4 ↓
Lo Low (pH 4.5-6) 2.01 7.97 -105.24 4 4 2 44 277.412 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [3-[2-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]ethoxy]phenyl]methanamine [3-[2-[(9aR)-1,3,4,5,7,8,9,9a-oc…

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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) 1.74 6.07 -85.89 4 4 2 45 291.439 5 ↓
Hi High (pH 8-9.5) 1.74 4.5 -44.74 3 4 1 43 290.431 5 ↓
Hi High (pH 8-9.5) 1.74 4.1 -4.19 2 4 0 42 289.423 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [4-[2-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]ethoxy]phenyl]methanamine [4-[2-[(9aR)-1,3,4,5,7,8,9,9a-oc…

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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) 1.76 6.07 -81.15 4 4 2 45 291.439 5 ↓
Hi High (pH 8-9.5) 1.76 4.5 -45.84 3 4 1 43 290.431 5 ↓
Lo Low (pH 4.5-6) 1.76 8.02 -165.23 5 4 3 46 292.447 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [2-[2-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]ethoxy]phenyl]methanamine [2-[2-[(9aR)-1,3,4,5,7,8,9,9a-oc…

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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) 1.71 6.09 -88.66 4 4 2 45 291.439 5 ↓
Hi High (pH 8-9.5) 1.71 4.53 -42.19 3 4 1 43 290.431 5 ↓
Lo Low (pH 4.5-6) 1.71 8.04 -195.53 5 4 3 46 292.447 5 ↓

Parameters Provided:

ring.id = 312585
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 = 312585 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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