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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: (3R)-3-methyl-1-(1-methyl-4-piperidyl)-1,4-diazepane (3R)-3-methyl-1-(1-methyl-4-pipe…

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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) 1.01 4.49 -80 3 3 2 24 213.369 1 ↓
Hi High (pH 8-9.5) 1.01 3.08 -33.79 2 3 1 20 212.361 1 ↓
Lo Low (pH 4.5-6) 1.01 5.12 -92.71 3 3 2 21 213.369 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-methyl-1-(1-methyl-4-piperidyl)-1,4-diazepane (3S)-3-methyl-1-(1-methyl-4-pipe…

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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) 1.01 4.41 -80.41 3 3 2 24 213.369 1 ↓
Hi High (pH 8-9.5) 1.01 3.1 -34.5 2 3 1 20 212.361 1 ↓
Lo Low (pH 4.5-6) 1.01 4.97 -97.5 3 3 2 21 213.369 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3,3-dimethyl-1-(1-methyl-4-piperidyl)-1,4-diazepane 3,3-dimethyl-1-(1-methyl-4-piper…

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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) 1.49 4.8 -80.88 3 3 2 24 227.396 1 ↓
Hi High (pH 8-9.5) 1.49 3.34 -33.84 2 3 1 20 226.388 1 ↓
Lo Low (pH 4.5-6) 1.49 6.79 -186.26 4 3 3 25 228.404 1 ↓

Analogs

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Popular Name: (3R)-3-isopropyl-1-(1-methyl-4-piperidyl)-1,4-diazepane (3R)-3-isopropyl-1-(1-methyl-4-p…

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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) 1.79 6.11 -80.34 3 3 2 24 241.423 2 ↓
Hi High (pH 8-9.5) 1.79 5.17 -33.28 2 3 1 20 240.415 2 ↓
Lo Low (pH 4.5-6) 1.79 7.12 -96.89 3 3 2 21 241.423 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-isopropyl-1-(1-methyl-4-piperidyl)-1,4-diazepane (3S)-3-isopropyl-1-(1-methyl-4-p…

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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) 1.79 5.94 -80.11 3 3 2 24 241.423 2 ↓
Hi High (pH 8-9.5) 1.79 4.74 -34.24 2 3 1 20 240.415 2 ↓
Lo Low (pH 4.5-6) 1.79 6.61 -99.53 3 3 2 21 241.423 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-isobutyl-1-(1-methyl-4-piperidyl)-1,4-diazepane (3R)-3-isobutyl-1-(1-methyl-4-pi…

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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) 2.32 6.73 -82.67 3 3 2 24 255.45 3 ↓
Hi High (pH 8-9.5) 2.32 5.55 -33.39 2 3 1 20 254.442 3 ↓
Lo Low (pH 4.5-6) 2.32 8.67 -193.62 4 3 3 25 256.458 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-isobutyl-1-(1-methyl-4-piperidyl)-1,4-diazepane (3S)-3-isobutyl-1-(1-methyl-4-pi…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.32 6.57 -82.7 3 3 2 24 255.45 3 ↓
Hi High (pH 8-9.5) 2.32 5.37 -34.3 2 3 1 20 254.442 3 ↓
Lo Low (pH 4.5-6) 2.32 7.25 -99.98 3 3 2 21 255.45 3 ↓

Parameters Provided:

ring.id = 137676
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 = 137676 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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