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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: (1S)-N-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-1-[(2S)-tetrahydrofuran-2-yl]ethanamine (1S)-N-[2-(3,5-dihydro-2H-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) 2.10 6.12 -38.39 2 4 1 35 291.415 5 ↓
Hi High (pH 8-9.5) 2.10 4.05 -5.37 1 4 0 34 290.407 5 ↓
Mid Mid (pH 6-8) 2.10 5.29 -41.43 2 4 1 38 291.415 5 ↓

Analogs

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Popular Name: (1R)-N-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-1-[(2S)-tetrahydrofuran-2-yl]ethanamine (1R)-N-[2-(3,5-dihydro-2H-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) 2.10 5.9 -35.83 2 4 1 35 291.415 5 ↓
Hi High (pH 8-9.5) 2.10 3.83 -4.92 1 4 0 34 290.407 5 ↓
Mid Mid (pH 6-8) 2.10 5 -40.28 2 4 1 38 291.415 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-N-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-1-[(2R)-tetrahydrofuran-2-yl]ethanamine (1S)-N-[2-(3,5-dihydro-2H-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) 2.10 5.86 -36.55 2 4 1 35 291.415 5 ↓
Hi High (pH 8-9.5) 2.10 3.81 -5.52 1 4 0 34 290.407 5 ↓
Mid Mid (pH 6-8) 2.10 5.03 -40.62 2 4 1 38 291.415 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-N-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-1-[(2R)-tetrahydrofuran-2-yl]ethanamine (1R)-N-[2-(3,5-dihydro-2H-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) 2.10 6.46 -37.48 2 4 1 35 291.415 5 ↓
Hi High (pH 8-9.5) 2.10 4.39 -4.4 1 4 0 34 290.407 5 ↓
Mid Mid (pH 6-8) 2.10 5.26 -40.93 2 4 1 38 291.415 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[[(2S)-tetrahydrofuran-2-yl]methyl]ethanamine 2-(3,5-dihydro-2H-1,4-benzoxazep…

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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) 1.42 5.22 -36.23 2 4 1 35 277.388 5 ↓
Hi High (pH 8-9.5) 1.42 3.15 -5.89 1 4 0 34 276.38 5 ↓
Mid Mid (pH 6-8) 1.42 4.57 -41.96 2 4 1 38 277.388 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[[(2R)-tetrahydrofuran-2-yl]methyl]ethanamine 2-(3,5-dihydro-2H-1,4-benzoxazep…

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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) 1.42 5.31 -35.25 2 4 1 35 277.388 5 ↓
Hi High (pH 8-9.5) 1.42 3.24 -4.89 1 4 0 34 276.38 5 ↓
Mid Mid (pH 6-8) 1.42 4.58 -41.92 2 4 1 38 277.388 5 ↓

Analogs

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Popular Name: (2S)-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[[(2S)-tetrahydrofuran-2-yl]methyl]propan-1-amine (2S)-2-(3,5-dihydro-2H-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) 1.75 5.88 -32.66 2 4 1 35 291.415 5 ↓
Mid Mid (pH 6-8) 1.75 5.62 -38.97 2 4 1 38 291.415 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[[(2S)-tetrahydrofuran-2-yl]methyl]propan-1-amine (2R)-2-(3,5-dihydro-2H-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) 1.75 5.99 -31.14 2 4 1 35 291.415 5 ↓
Mid Mid (pH 6-8) 1.75 5.67 -40.39 2 4 1 38 291.415 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[[(2R)-tetrahydrofuran-2-yl]methyl]propan-1-amine (2S)-2-(3,5-dihydro-2H-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) 1.75 5.97 -31.07 2 4 1 35 291.415 5 ↓
Mid Mid (pH 6-8) 1.75 5.63 -39.87 2 4 1 38 291.415 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[[(2R)-tetrahydrofuran-2-yl]methyl]propan-1-amine (2R)-2-(3,5-dihydro-2H-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) 1.75 6.08 -31.23 2 4 1 35 291.415 5 ↓
Mid Mid (pH 6-8) 1.75 5.54 -39.15 2 4 1 38 291.415 5 ↓

Parameters Provided:

ring.id = 333883
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 = 333883 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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