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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: (4-methyl-1,4-diazepan-1-yl)-[(2S)-piperazin-2-yl]methanone (4-methyl-1,4-diazepan-1-yl)-[(2…

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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) -1.11 2 -100.59 4 5 2 53 228.34 1 ↓
Hi High (pH 8-9.5) -1.11 -1.38 -7.24 2 5 0 48 226.324 1 ↓
Mid Mid (pH 6-8) -1.11 0.66 -41.07 3 5 1 49 227.332 1 ↓

Analogs

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Popular Name: (4-methyl-1,4-diazepan-1-yl)-[(2R)-piperazin-2-yl]methanone (4-methyl-1,4-diazepan-1-yl)-[(2…

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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) -1.11 2.01 -95.46 4 5 2 53 228.34 1 ↓
Hi High (pH 8-9.5) -1.11 -1.38 -7.59 2 5 0 48 226.324 1 ↓
Mid Mid (pH 6-8) -1.11 0.65 -40.4 3 5 1 49 227.332 1 ↓

Analogs

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Popular Name: 1-[4-[(2S)-piperazine-2-carbonyl]-1,4-diazepan-1-yl]ethanone 1-[4-[(2S)-piperazine-2-carbonyl…

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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 1.2 -52.15 3 6 1 69 255.342 1 ↓
Mid Mid (pH 6-8) -1.75 -0.35 -11.88 2 6 0 65 254.334 1 ↓

Analogs

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Popular Name: 1-[4-[(2R)-piperazine-2-carbonyl]-1,4-diazepan-1-yl]ethanone 1-[4-[(2R)-piperazine-2-carbonyl…

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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 1.19 -64.24 3 6 1 69 255.342 1 ↓
Mid Mid (pH 6-8) -1.75 -0.3 -10.24 2 6 0 65 254.334 1 ↓

Analogs

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Popular Name: (4-methyl-1,4-diazepan-1-yl)-[(2S,5R)-5-methylpiperazin-2-yl]methanone (4-methyl-1,4-diazepan-1-yl)-[(2…

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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) -0.43 2.44 -97.28 4 5 2 53 242.367 1 ↓
Hi High (pH 8-9.5) -0.43 -0.77 -6.68 2 5 0 48 240.351 1 ↓
Mid Mid (pH 6-8) -0.43 1.27 -39.63 3 5 1 49 241.359 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-methyl-1,4-diazepan-1-yl)-[(2S,5S)-5-methylpiperazin-2-yl]methanone (4-methyl-1,4-diazepan-1-yl)-[(2…

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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) -0.43 2.6 -99.63 4 5 2 53 242.367 1 ↓
Hi High (pH 8-9.5) -0.43 -0.7 -7 2 5 0 48 240.351 1 ↓
Mid Mid (pH 6-8) -0.43 1.34 -40.61 3 5 1 49 241.359 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-methyl-1,4-diazepan-1-yl)-[(2R,5R)-5-methylpiperazin-2-yl]methanone (4-methyl-1,4-diazepan-1-yl)-[(2…

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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) -0.43 2.68 -94.07 4 5 2 53 242.367 1 ↓
Hi High (pH 8-9.5) -0.43 -0.57 -7.37 2 5 0 48 240.351 1 ↓
Mid Mid (pH 6-8) -0.43 1.43 -40.24 3 5 1 49 241.359 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-methyl-1,4-diazepan-1-yl)-[(2R,5S)-5-methylpiperazin-2-yl]methanone (4-methyl-1,4-diazepan-1-yl)-[(2…

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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) -0.43 2.44 -90.97 4 5 2 53 242.367 1 ↓
Hi High (pH 8-9.5) -0.43 -0.56 -5.4 2 5 0 48 240.351 1 ↓
Mid Mid (pH 6-8) -0.43 1.16 -39.83 3 5 1 49 241.359 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[4-[(2S,5R)-5-methylpiperazine-2-carbonyl]-1,4-diazepan-1-yl]ethanone 1-[4-[(2S,5R)-5-methylpiperazine…

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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) -1.06 1.49 -44.81 3 6 1 69 269.369 1 ↓
Mid Mid (pH 6-8) -1.06 0.26 -9.7 2 6 0 65 268.361 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[4-[(2S,5S)-5-methylpiperazine-2-carbonyl]-1,4-diazepan-1-yl]ethanone 1-[4-[(2S,5S)-5-methylpiperazine…

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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) -1.06 1.63 -53.33 3 6 1 69 269.369 1 ↓
Mid Mid (pH 6-8) -1.06 0.37 -11.64 2 6 0 65 268.361 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[4-[(2R,5R)-5-methylpiperazine-2-carbonyl]-1,4-diazepan-1-yl]ethanone 1-[4-[(2R,5R)-5-methylpiperazine…

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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) -1.06 1.81 -49.66 3 6 1 69 269.369 1 ↓
Mid Mid (pH 6-8) -1.06 0.56 -10.34 2 6 0 65 268.361 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[4-[(2R,5S)-5-methylpiperazine-2-carbonyl]-1,4-diazepan-1-yl]ethanone 1-[4-[(2R,5S)-5-methylpiperazine…

Find On: PubMed — Wikipedia — Google

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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) -1.06 1.56 -44.88 3 6 1 69 269.369 1 ↓
Mid Mid (pH 6-8) -1.06 0.27 -9.81 2 6 0 65 268.361 1 ↓

Parameters Provided:

ring.id = 279032
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 = 279032 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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