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Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
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Analogs

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Popular Name: (2R)-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]cycloheptanone (2R)-2-[[4-(2-hydroxyethyl)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) 1.06 3.17 -39.85 2 4 1 45 255.382 4 ↓
Mid Mid (pH 6-8) 1.06 1.14 -7.44 1 4 0 44 254.374 4 ↓
Mid Mid (pH 6-8) 1.06 3.45 -37.71 2 4 1 45 255.382 4 ↓

Analogs

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Popular Name: (2S)-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]cycloheptanone (2S)-2-[[4-(2-hydroxyethyl)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) 1.06 3.27 -35.45 2 4 1 45 255.382 4 ↓
Mid Mid (pH 6-8) 1.06 1.3 -7.78 1 4 0 44 254.374 4 ↓
Mid Mid (pH 6-8) 1.06 3.6 -35.21 2 4 1 45 255.382 4 ↓

Analogs

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Popular Name: (2S)-2-[(4-ethylpiperazin-1-yl)methyl]cycloheptanone (2S)-2-[(4-ethylpiperazin-1-yl)m…

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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) 2.07 6.7 -35.49 1 3 1 25 239.383 3 ↓
Hi High (pH 8-9.5) 2.07 4.42 -5.3 0 3 0 24 238.375 3 ↓

Analogs

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Popular Name: (2R)-2-[(4-ethylpiperazin-1-yl)methyl]cycloheptanone (2R)-2-[(4-ethylpiperazin-1-yl)m…

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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) 2.07 6.69 -35.5 1 3 1 25 239.383 3 ↓
Hi High (pH 8-9.5) 2.07 4.41 -5.3 0 3 0 24 238.375 3 ↓

Analogs

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Popular Name: (2S)-2-[(4-methylpiperazin-1-yl)methyl]cycloheptanone (2S)-2-[(4-methylpiperazin-1-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) 1.69 6.02 -36.9 1 3 1 25 225.356 2 ↓
Hi High (pH 8-9.5) 1.69 3.65 -5.59 0 3 0 24 224.348 2 ↓

Analogs

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Popular Name: (2R)-2-[(4-methylpiperazin-1-yl)methyl]cycloheptanone (2R)-2-[(4-methylpiperazin-1-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) 1.69 6.01 -36.93 1 3 1 25 225.356 2 ↓
Hi High (pH 8-9.5) 1.69 3.64 -5.56 0 3 0 24 224.348 2 ↓

Analogs

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Popular Name: (2S)-2-[(4-isopropylpiperazin-1-yl)methyl]cycloheptanone (2S)-2-[(4-isopropylpiperazin-1-…

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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) 2.37 7.21 -34.16 1 3 1 25 253.41 3 ↓
Hi High (pH 8-9.5) 2.37 5 -5.33 0 3 0 24 252.402 3 ↓

Analogs

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Popular Name: (2R)-2-[(4-isopropylpiperazin-1-yl)methyl]cycloheptanone (2R)-2-[(4-isopropylpiperazin-1-…

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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) 2.37 7.2 -34.2 1 3 1 25 253.41 3 ↓
Hi High (pH 8-9.5) 2.37 4.77 -5.08 0 3 0 24 252.402 3 ↓

Analogs

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Popular Name: (2S)-2-[(4-tert-butylpiperazin-1-yl)methyl]cycloheptanone (2S)-2-[(4-tert-butylpiperazin-1…

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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) 2.88 7.44 -33.35 1 3 1 25 267.437 3 ↓
Hi High (pH 8-9.5) 2.88 5.31 -5.24 0 3 0 24 266.429 3 ↓

Analogs

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Popular Name: (2R)-2-[(4-tert-butylpiperazin-1-yl)methyl]cycloheptanone (2R)-2-[(4-tert-butylpiperazin-1…

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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) 2.88 7.44 -33.35 1 3 1 25 267.437 3 ↓
Hi High (pH 8-9.5) 2.88 5.31 -5.25 0 3 0 24 266.429 3 ↓

Analogs

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Popular Name: (2S)-2-[[4-[(1R)-1-methylpropyl]piperazin-1-yl]methyl]cycloheptanone (2S)-2-[[4-[(1R)-1-methylpropyl]…

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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) 2.90 7.81 -34.1 1 3 1 25 267.437 4 ↓
Hi High (pH 8-9.5) 2.90 5.93 -4.89 0 3 0 24 266.429 4 ↓

Analogs

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Popular Name: (2S)-2-[[4-[(1S)-1-methylpropyl]piperazin-1-yl]methyl]cycloheptanone (2S)-2-[[4-[(1S)-1-methylpropyl]…

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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) 2.90 7.81 -34.15 1 3 1 25 267.437 4 ↓
Hi High (pH 8-9.5) 2.90 5.9 -5.04 0 3 0 24 266.429 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[[4-[(1R)-1-methylpropyl]piperazin-1-yl]methyl]cycloheptanone (2R)-2-[[4-[(1R)-1-methylpropyl]…

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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) 2.90 7.8 -33.85 1 3 1 25 267.437 4 ↓
Hi High (pH 8-9.5) 2.90 5.87 -4.9 0 3 0 24 266.429 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[[4-[(1S)-1-methylpropyl]piperazin-1-yl]methyl]cycloheptanone (2R)-2-[[4-[(1S)-1-methylpropyl]…

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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) 2.90 7.81 -34.47 1 3 1 25 267.437 4 ↓
Hi High (pH 8-9.5) 2.90 5.91 -5.05 0 3 0 24 266.429 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(4-isobutylpiperazin-1-yl)methyl]cycloheptanone (2S)-2-[(4-isobutylpiperazin-1-y…

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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) 2.81 8.13 -35.66 1 3 1 25 267.437 4 ↓
Hi High (pH 8-9.5) 2.81 6.15 -4.91 0 3 0 24 266.429 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(4-isobutylpiperazin-1-yl)methyl]cycloheptanone (2R)-2-[(4-isobutylpiperazin-1-y…

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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) 2.81 8.14 -36.2 1 3 1 25 267.437 4 ↓
Hi High (pH 8-9.5) 2.81 6.17 -5.23 0 3 0 24 266.429 4 ↓

Parameters Provided:

ring.id = 115073
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 = 115073 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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