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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: (3R)-3-benzyl-1-methyl-1,4-diazepane (3R)-3-benzyl-1-methyl-1,4-diaze…

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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) 2.05 6.38 -36.56 2 2 1 16 205.325 2 ↓

Analogs

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Popular Name: (3S)-3-benzyl-1-methyl-1,4-diazepane (3S)-3-benzyl-1-methyl-1,4-diaze…

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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) 2.05 6.17 -32.84 2 2 1 16 205.325 2 ↓

Analogs

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Popular Name: (3R)-3-benzyl-1-ethyl-1,4-diazepane (3R)-3-benzyl-1-ethyl-1,4-diazepane

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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) 2.43 7.04 -35.23 2 2 1 16 219.352 3 ↓

Analogs

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Popular Name: (3S)-3-benzyl-1-ethyl-1,4-diazepane (3S)-3-benzyl-1-ethyl-1,4-diazepane

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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) 2.43 6.85 -31.78 2 2 1 16 219.352 3 ↓

Analogs

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Popular Name: (3R)-3-benzyl-1-propyl-1,4-diazepane (3R)-3-benzyl-1-propyl-1,4-diaze…

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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) 2.93 7.91 -36.3 2 2 1 16 233.379 4 ↓

Analogs

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Popular Name: (3S)-3-benzyl-1-propyl-1,4-diazepane (3S)-3-benzyl-1-propyl-1,4-diaze…

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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) 2.93 7.52 -31.82 2 2 1 16 233.379 4 ↓

Analogs

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Popular Name: (3R)-3-benzyl-1-isopropyl-1,4-diazepane (3R)-3-benzyl-1-isopropyl-1,4-di…

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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) 2.72 7.49 -33.76 2 2 1 16 233.379 3 ↓

Analogs

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Popular Name: (3S)-3-benzyl-1-isopropyl-1,4-diazepane (3S)-3-benzyl-1-isopropyl-1,4-di…

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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) 2.72 7.36 -30.03 2 2 1 16 233.379 3 ↓

Analogs

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Popular Name: (3R)-3-benzyl-1-isobutyl-1,4-diazepane (3R)-3-benzyl-1-isobutyl-1,4-dia…

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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) 3.17 8.6 -35.94 2 2 1 16 247.406 4 ↓

Analogs

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Popular Name: (3S)-3-benzyl-1-isobutyl-1,4-diazepane (3S)-3-benzyl-1-isobutyl-1,4-dia…

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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) 3.17 8.2 -31.48 2 2 1 16 247.406 4 ↓

Analogs

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Popular Name: (3R)-3-benzyl-1-butyl-1,4-diazepane (3R)-3-benzyl-1-butyl-1,4-diazepane

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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) 3.49 8.69 -37.03 2 2 1 16 247.406 5 ↓

Analogs

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Popular Name: (3S)-3-benzyl-1-butyl-1,4-diazepane (3S)-3-benzyl-1-butyl-1,4-diazepane

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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) 3.49 8.38 -33 2 2 1 16 247.406 5 ↓

Analogs

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Popular Name: (3R)-3-benzyl-1-[(1R)-1-methylpropyl]-1,4-diazepane (3R)-3-benzyl-1-[(1R)-1-methylpr…

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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) 3.26 8.09 -33.57 2 2 1 16 247.406 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-benzyl-1-[(1S)-1-methylpropyl]-1,4-diazepane (3R)-3-benzyl-1-[(1S)-1-methylpr…

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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) 3.26 8.29 -33.84 2 2 1 16 247.406 4 ↓

Analogs

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Popular Name: (3R)-3-benzyl-1-(2-methoxyethyl)-1,4-diazepane (3R)-3-benzyl-1-(2-methoxyethyl)…

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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) 2.04 6.33 -35.61 2 3 1 26 249.378 5 ↓
Hi High (pH 8-9.5) 2.04 5.29 -35.96 2 3 1 29 249.378 5 ↓
Hi High (pH 8-9.5) 2.04 4.37 -3.52 1 3 0 24 248.37 5 ↓

Analogs

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Popular Name: (3S)-3-benzyl-1-(2-methoxyethyl)-1,4-diazepane (3S)-3-benzyl-1-(2-methoxyethyl)…

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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) 2.04 5.93 -31.88 2 3 1 26 249.378 5 ↓
Hi High (pH 8-9.5) 2.04 5.37 -32.68 2 3 1 29 249.378 5 ↓
Hi High (pH 8-9.5) 2.04 3.95 -3.94 1 3 0 24 248.37 5 ↓

Analogs

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Popular Name: (3R)-3-benzyl-1-pentyl-1,4-diazepane (3R)-3-benzyl-1-pentyl-1,4-diaze…

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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) 3.99 9.47 -37.51 2 2 1 16 261.433 6 ↓

Analogs

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Popular Name: (3S)-3-benzyl-1-pentyl-1,4-diazepane (3S)-3-benzyl-1-pentyl-1,4-diaze…

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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) 3.99 9.16 -33.39 2 2 1 16 261.433 6 ↓

Analogs

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Popular Name: (3R)-3-benzyl-1-(2,2,2-trifluoroethyl)-1,4-diazepane (3R)-3-benzyl-1-(2,2,2-trifluoro…

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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) 2.98 6.75 -34.98 2 2 1 20 273.322 4 ↓
Mid Mid (pH 6-8) 2.98 5.34 -4.18 1 2 0 15 272.314 4 ↓

Analogs

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Popular Name: (3S)-3-benzyl-1-(2,2,2-trifluoroethyl)-1,4-diazepane (3S)-3-benzyl-1-(2,2,2-trifluoro…

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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) 2.98 6.63 -39.84 2 2 1 20 273.322 4 ↓
Mid Mid (pH 6-8) 2.98 5.41 -4.14 1 2 0 15 272.314 4 ↓

Analogs

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Popular Name: (3R)-3-benzyl-1-hexyl-1,4-diazepane (3R)-3-benzyl-1-hexyl-1,4-diazepane

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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) 4.50 10.26 -37.77 2 2 1 16 275.46 7 ↓

Analogs

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Popular Name: (3S)-3-benzyl-1-hexyl-1,4-diazepane (3S)-3-benzyl-1-hexyl-1,4-diazepane

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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) 4.50 9.86 -33.22 2 2 1 16 275.46 7 ↓

Analogs

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Popular Name: 3-[(3R)-3-benzyl-1,4-diazepan-1-yl]-N,N-dimethyl-propan-1-amine 3-[(3R)-3-benzyl-1,4-diazepan-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) 2.35 8.21 -83.57 3 3 2 24 277.456 6 ↓
Hi High (pH 8-9.5) 2.35 6.75 -38.73 2 3 1 20 276.448 6 ↓
Lo Low (pH 4.5-6) 2.35 9.23 -106.31 3 3 2 21 277.456 6 ↓

Analogs

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Popular Name: 3-[(3S)-3-benzyl-1,4-diazepan-1-yl]-N,N-dimethyl-propan-1-amine 3-[(3S)-3-benzyl-1,4-diazepan-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) 2.35 8.04 -83.23 3 3 2 24 277.456 6 ↓
Hi High (pH 8-9.5) 2.35 6.44 -34.71 2 3 1 20 276.448 6 ↓
Lo Low (pH 4.5-6) 2.35 8.92 -99.22 3 3 2 21 277.456 6 ↓

Analogs

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Popular Name: (3R)-3-benzyl-1-(2-isopropoxyethyl)-1,4-diazepane (3R)-3-benzyl-1-(2-isopropoxyeth…

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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) 2.77 8.05 -35.95 2 3 1 26 277.432 6 ↓
Hi High (pH 8-9.5) 2.77 6.1 -3.31 1 3 0 24 276.424 6 ↓
Hi High (pH 8-9.5) 2.77 7.02 -35.64 2 3 1 29 277.432 6 ↓

Analogs

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Popular Name: (3S)-3-benzyl-1-(2-isopropoxyethyl)-1,4-diazepane (3S)-3-benzyl-1-(2-isopropoxyeth…

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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) 2.77 7.65 -32.11 2 3 1 26 277.432 6 ↓
Hi High (pH 8-9.5) 2.77 5.68 -3.67 1 3 0 24 276.424 6 ↓
Hi High (pH 8-9.5) 2.77 7.1 -32.51 2 3 1 29 277.432 6 ↓

Parameters Provided:

ring.id = 137359
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 = 137359 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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