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Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 4-[[(3R)-pyrrolidin-3-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine 4-[[(3R)-pyrrolidin-3-yl]methyl]…

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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) 1.90 4.34 -41.92 2 3 1 29 233.335 2 ↓
Lo Low (pH 4.5-6) 1.90 6.36 -105.49 3 3 2 30 234.343 2 ↓

Analogs

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Popular Name: 4-[[(3S)-pyrrolidin-3-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine 4-[[(3S)-pyrrolidin-3-yl]methyl]…

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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) 1.90 4.36 -41.96 2 3 1 29 233.335 2 ↓
Lo Low (pH 4.5-6) 1.90 6.39 -104.5 3 3 2 30 234.343 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(3S)-3-methylpyrrolidin-3-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine 4-[[(3S)-3-methylpyrrolidin-3-yl…

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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 5.13 -41.94 2 3 1 29 247.362 2 ↓
Lo Low (pH 4.5-6) 2.14 6.63 -105.57 3 3 2 30 248.37 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(3R)-3-methylpyrrolidin-3-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine 4-[[(3R)-3-methylpyrrolidin-3-yl…

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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 5.29 -43.05 2 3 1 29 247.362 2 ↓
Lo Low (pH 4.5-6) 2.14 6.77 -104.47 3 3 2 30 248.37 2 ↓

Analogs

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Popular Name: 4-[[(3S)-3-ethylpyrrolidin-3-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine 4-[[(3S)-3-ethylpyrrolidin-3-yl]…

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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) 2.48 4.2 -42.48 2 3 1 29 261.389 3 ↓
Lo Low (pH 4.5-6) 2.48 6.28 -110.63 3 3 2 30 262.397 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(3R)-3-ethylpyrrolidin-3-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine 4-[[(3R)-3-ethylpyrrolidin-3-yl]…

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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) 2.48 5.67 -44.59 2 3 1 29 261.389 3 ↓
Lo Low (pH 4.5-6) 2.48 7.12 -106.68 3 3 2 30 262.397 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(3S)-3-propylpyrrolidin-3-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine 4-[[(3S)-3-propylpyrrolidin-3-yl…

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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) 3.04 6.19 -40.89 2 3 1 29 275.416 4 ↓
Lo Low (pH 4.5-6) 3.04 7.98 -109.24 3 3 2 30 276.424 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(3R)-3-propylpyrrolidin-3-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine 4-[[(3R)-3-propylpyrrolidin-3-yl…

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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) 3.04 6.42 -45.56 2 3 1 29 275.416 4 ↓
Lo Low (pH 4.5-6) 3.04 7.86 -108.92 3 3 2 30 276.424 4 ↓

Parameters Provided:

ring.id = 333336
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 = 333336 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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