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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: 2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-[[(2S)-tetrahydrofuran-2-yl]methyl]etha 2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-o…

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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) 2.33 6.51 -31.54 2 3 1 26 267.437 5 ↓
Mid Mid (pH 6-8) 2.33 5.8 -36.54 2 3 1 29 267.437 5 ↓
Mid Mid (pH 6-8) 2.33 7.93 -112.95 3 3 2 30 268.445 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-[[(2S)-tetrahydrofuran-2-yl]methyl]etha 2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-o…

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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) 2.33 6.63 -29.88 2 3 1 26 267.437 5 ↓
Mid Mid (pH 6-8) 2.33 6.64 -37.33 2 3 1 29 267.437 5 ↓
Mid Mid (pH 6-8) 2.33 8.06 -111.59 3 3 2 30 268.445 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-[[(2S)-tetrahydrofuran-2-yl]methyl]etha 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-o…

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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) 2.33 6.08 -32.02 2 3 1 26 267.437 5 ↓
Mid Mid (pH 6-8) 2.33 5.4 -36.13 2 3 1 29 267.437 5 ↓
Mid Mid (pH 6-8) 2.33 7.5 -113.63 3 3 2 30 268.445 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-[[(2S)-tetrahydrofuran-2-yl]methyl]etha 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-o…

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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) 2.33 6.51 -31.35 2 3 1 26 267.437 5 ↓
Mid Mid (pH 6-8) 2.33 5.8 -36.42 2 3 1 29 267.437 5 ↓
Mid Mid (pH 6-8) 2.33 7.93 -112.76 3 3 2 30 268.445 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-N-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]ethyl]-1-[(2S)-tetrahydrofuran-2-y (1S)-N-[2-[(4aR,8aS)-3,4,4a,5,6,…

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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) 3.00 8.67 -115.15 3 3 2 30 282.472 5 ↓
Mid Mid (pH 6-8) 3.00 6.52 -35.93 2 3 1 29 281.464 5 ↓
Mid Mid (pH 6-8) 3.00 7.41 -33.49 2 3 1 26 281.464 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-N-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]ethyl]-1-[(2S)-tetrahydrofuran-2-y (1R)-N-[2-[(4aR,8aS)-3,4,4a,5,6,…

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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) 3.00 8.38 -111.81 3 3 2 30 282.472 5 ↓
Mid Mid (pH 6-8) 3.00 6.24 -34.93 2 3 1 29 281.464 5 ↓
Mid Mid (pH 6-8) 3.00 7.2 -31.08 2 3 1 26 281.464 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-N-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]ethyl]-1-[(2R)-tetrahydrofuran-2-y (1S)-N-[2-[(4aR,8aS)-3,4,4a,5,6,…

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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) 3.00 8.41 -112.55 3 3 2 30 282.472 5 ↓
Mid Mid (pH 6-8) 3.00 6.26 -35.25 2 3 1 29 281.464 5 ↓
Mid Mid (pH 6-8) 3.00 7.17 -31.82 2 3 1 26 281.464 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-N-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]ethyl]-1-[(2R)-tetrahydrofuran-2-y (1R)-N-[2-[(4aR,8aS)-3,4,4a,5,6,…

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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) 3.00 8.64 -113.68 3 3 2 30 282.472 5 ↓
Mid Mid (pH 6-8) 3.00 6.5 -35.34 2 3 1 29 281.464 5 ↓
Mid Mid (pH 6-8) 3.00 7.76 -32.41 2 3 1 26 281.464 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-[[(2S)-tetrahydrofuran-2-yl]methyl (2S)-2-[(4aR,8aS)-3,4,4a,5,6,7,8…

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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) 2.65 7.11 -28.62 2 3 1 26 281.464 5 ↓
Mid Mid (pH 6-8) 2.65 8.51 -112.29 3 3 2 30 282.472 5 ↓
Mid Mid (pH 6-8) 2.65 6.77 -34.88 2 3 1 29 281.464 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-[[(2S)-tetrahydrofuran-2-yl]methyl (2R)-2-[(4aR,8aS)-3,4,4a,5,6,7,8…

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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) 2.65 8.35 -27.27 2 3 1 26 281.464 5 ↓
Mid Mid (pH 6-8) 2.65 6.77 -35.18 2 3 1 29 281.464 5 ↓
Mid Mid (pH 6-8) 2.65 8.79 -106.54 3 3 2 30 282.472 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-[[(2R)-tetrahydrofuran-2-yl]methyl (2S)-2-[(4aR,8aS)-3,4,4a,5,6,7,8…

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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) 2.65 7.16 -26.59 2 3 1 26 281.464 5 ↓
Mid Mid (pH 6-8) 2.65 6.78 -35.38 2 3 1 29 281.464 5 ↓
Mid Mid (pH 6-8) 2.65 8.51 -111.52 3 3 2 30 282.472 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-[[(2R)-tetrahydrofuran-2-yl]methyl (2R)-2-[(4aR,8aS)-3,4,4a,5,6,7,8…

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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) 2.65 8.44 -27.49 2 3 1 26 281.464 5 ↓
Mid Mid (pH 6-8) 2.65 6.79 -34.73 2 3 1 29 281.464 5 ↓
Mid Mid (pH 6-8) 2.65 8.8 -107.28 3 3 2 30 282.472 5 ↓

Parameters Provided:

ring.id = 55261
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 = 55261 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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