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

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Popular Name: 1-[(2S,3S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-azepan-3-yl]-N-methyl-methanamine 1-[(2S,3S)-2-(2,3-dihydro-1,4-be…

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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) 2.50 4.8 -38.22 2 4 1 38 291.415 3 ↓
Mid Mid (pH 6-8) 2.50 7.01 -102.47 3 4 2 40 292.423 3 ↓

Analogs

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Popular Name: 1-[(2S,3R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-azepan-3-yl]-N-methyl-methanamine 1-[(2S,3R)-2-(2,3-dihydro-1,4-be…

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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) 2.50 5.25 -38.86 2 4 1 38 291.415 3 ↓
Mid Mid (pH 6-8) 2.50 7.24 -100.09 3 4 2 40 292.423 3 ↓

Analogs

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Popular Name: [(2R,3R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethyl-azepan-3-yl]methanamine [(2R,3R)-2-(2,3-dihydro-1,4-benz…

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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) 1.89 3.65 -43.51 3 4 1 49 291.415 3 ↓
Mid Mid (pH 6-8) 1.89 5.76 -106.19 4 4 2 51 292.423 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,3S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethyl-azepan-3-yl]methanamine [(2R,3S)-2-(2,3-dihydro-1,4-benz…

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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) 1.89 3.25 -46.93 3 4 1 49 291.415 3 ↓
Mid Mid (pH 6-8) 1.89 5.37 -107.22 4 4 2 51 292.423 3 ↓

Analogs

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Popular Name: (2S,3S)-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-methyl-azepan-3-amine (2S,3S)-2-(5-chloro-2,3-dihydro-…

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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 3.4 -40.61 3 4 1 49 297.806 1 ↓
Lo Low (pH 4.5-6) 2.01 5.38 -33.73 3 4 1 49 297.806 1 ↓
Lo Low (pH 4.5-6) 2.01 5.67 -114.22 4 4 2 51 298.814 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R)-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-methyl-azepan-3-amine (2S,3R)-2-(5-chloro-2,3-dihydro-…

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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 2.82 -41.45 3 4 1 49 297.806 1 ↓
Lo Low (pH 4.5-6) 2.01 4.96 -37.61 3 4 1 49 297.806 1 ↓
Lo Low (pH 4.5-6) 2.01 5.07 -112.83 4 4 2 51 298.814 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-azepan-3-amine (2S,3S)-2-(2,3-dihydro-1,4-benzo…

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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) 1.20 2.86 -40.52 3 4 1 49 263.361 1 ↓
Lo Low (pH 4.5-6) 1.20 4.83 -32.07 3 4 1 49 263.361 1 ↓
Lo Low (pH 4.5-6) 1.20 5.13 -111.2 4 4 2 51 264.369 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-azepan-3-amine (2S,3R)-2-(2,3-dihydro-1,4-benzo…

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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) 1.20 3.04 -38.83 3 4 1 49 263.361 1 ↓
Lo Low (pH 4.5-6) 1.20 4.85 -35.49 3 4 1 49 263.361 1 ↓
Lo Low (pH 4.5-6) 1.20 5.09 -108.68 4 4 2 51 264.369 1 ↓

Analogs

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Popular Name: (2S,3S)-2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-methyl-azepan-3-amine (2S,3S)-2-(5-bromo-2,3-dihydro-1…

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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) 2.14 3.53 -40.53 3 4 1 49 342.257 1 ↓
Lo Low (pH 4.5-6) 2.14 5.5 -33.61 3 4 1 49 342.257 1 ↓
Lo Low (pH 4.5-6) 2.14 5.8 -113.76 4 4 2 51 343.265 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R)-2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-methyl-azepan-3-amine (2S,3R)-2-(5-bromo-2,3-dihydro-1…

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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) 2.14 2.95 -41.4 3 4 1 49 342.257 1 ↓
Lo Low (pH 4.5-6) 2.14 5.07 -37.41 3 4 1 49 342.257 1 ↓
Lo Low (pH 4.5-6) 2.14 5.2 -112.87 4 4 2 51 343.265 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3S)-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-ethyl-azepan-3-amine (2S,3S)-2-(5-chloro-2,3-dihydro-…

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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) 2.38 4.19 -40.84 3 4 1 49 311.833 2 ↓
Lo Low (pH 4.5-6) 2.38 6.09 -32.2 3 4 1 49 311.833 2 ↓
Lo Low (pH 4.5-6) 2.38 6.34 -112.75 4 4 2 51 312.841 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R)-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-ethyl-azepan-3-amine (2S,3R)-2-(5-chloro-2,3-dihydro-…

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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) 2.38 4.37 -40.24 3 4 1 49 311.833 2 ↓
Lo Low (pH 4.5-6) 2.38 5.82 -35.26 3 4 1 49 311.833 2 ↓
Lo Low (pH 4.5-6) 2.38 6.27 -111.02 4 4 2 51 312.841 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethyl-azepan-3-amine (2S,3S)-2-(2,3-dihydro-1,4-benzo…

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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) 1.58 3.64 -40.99 3 4 1 49 277.388 2 ↓
Lo Low (pH 4.5-6) 1.58 5.55 -30.7 3 4 1 49 277.388 2 ↓
Lo Low (pH 4.5-6) 1.58 5.81 -109.77 4 4 2 51 278.396 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethyl-azepan-3-amine (2S,3R)-2-(2,3-dihydro-1,4-benzo…

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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) 1.58 3.82 -39.11 3 4 1 49 277.388 2 ↓
Lo Low (pH 4.5-6) 1.58 5.28 -33.69 3 4 1 49 277.388 2 ↓
Lo Low (pH 4.5-6) 1.58 5.73 -107.66 4 4 2 51 278.396 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3S)-2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-ethyl-azepan-3-amine (2S,3S)-2-(5-bromo-2,3-dihydro-1…

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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) 2.51 4.31 -40.78 3 4 1 49 356.284 2 ↓
Lo Low (pH 4.5-6) 2.51 6.22 -32.1 3 4 1 49 356.284 2 ↓
Lo Low (pH 4.5-6) 2.51 6.47 -112.3 4 4 2 51 357.292 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R)-2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-ethyl-azepan-3-amine (2S,3R)-2-(5-bromo-2,3-dihydro-1…

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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) 2.51 4.48 -39.7 3 4 1 49 356.284 2 ↓
Lo Low (pH 4.5-6) 2.51 5.94 -35.09 3 4 1 49 356.284 2 ↓
Lo Low (pH 4.5-6) 2.51 6.39 -110.79 4 4 2 51 357.292 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-propyl-azepan-3-amine (2S,3S)-2-(2,3-dihydro-1,4-benzo…

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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) 2.08 4.39 -41.22 3 4 1 49 291.415 3 ↓
Lo Low (pH 4.5-6) 2.08 6.31 -31.13 3 4 1 49 291.415 3 ↓
Lo Low (pH 4.5-6) 2.08 6.56 -111.32 4 4 2 51 292.423 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-propyl-azepan-3-amine (2S,3R)-2-(2,3-dihydro-1,4-benzo…

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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) 2.08 4.57 -39.27 3 4 1 49 291.415 3 ↓
Lo Low (pH 4.5-6) 2.08 6.02 -34.28 3 4 1 49 291.415 3 ↓
Lo Low (pH 4.5-6) 2.08 6.46 -109.17 4 4 2 51 292.423 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-isopropyl-azepan-3-amine (2S,3S)-2-(2,3-dihydro-1,4-benzo…

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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) 1.88 5.62 -29.42 3 4 1 49 291.415 2 ↓
Lo Low (pH 4.5-6) 1.88 5.93 -111.65 4 4 2 51 292.423 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-isopropyl-azepan-3-amine (2S,3R)-2-(2,3-dihydro-1,4-benzo…

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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) 1.88 5.41 -32.68 3 4 1 49 291.415 2 ↓
Lo Low (pH 4.5-6) 1.88 5.31 -104.57 4 4 2 51 292.423 2 ↓

Parameters Provided:

ring.id = 530549
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 = 530549 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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