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Analogs

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Popular Name: (6R,7S)-6-amino-7-(2-furyl)-1-methyl-azepan-2-one (6R,7S)-6-amino-7-(2-furyl)-1-me…

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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) 0.27 2.43 -56.2 3 4 1 61 209.269 1 ↓
Hi High (pH 8-9.5) 0.27 2.11 -7.27 2 4 0 59 208.261 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7R)-6-amino-7-(2-furyl)-1-methyl-azepan-2-one (6R,7R)-6-amino-7-(2-furyl)-1-me…

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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) 0.27 2.56 -51.25 3 4 1 61 209.269 1 ↓
Hi High (pH 8-9.5) 0.27 2.31 -9.12 2 4 0 59 208.261 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7S)-6-amino-7-(2-furyl)-1-methyl-azepan-2-one (6S,7S)-6-amino-7-(2-furyl)-1-me…

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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) 0.27 2.58 -51.27 3 4 1 61 209.269 1 ↓
Hi High (pH 8-9.5) 0.27 2.25 -7.67 2 4 0 59 208.261 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7R)-6-amino-7-(2-furyl)-1-methyl-azepan-2-one (6S,7R)-6-amino-7-(2-furyl)-1-me…

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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) 0.27 2.43 -56.28 3 4 1 61 209.269 1 ↓
Hi High (pH 8-9.5) 0.27 2.05 -7.81 2 4 0 59 208.261 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7S)-6-amino-1-methyl-7-(5-methyl-2-furyl)azepan-2-one (6R,7S)-6-amino-1-methyl-7-(5-me…

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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) 0.50 3.24 -56.19 3 4 1 61 223.296 1 ↓
Hi High (pH 8-9.5) 0.50 2.92 -7 2 4 0 59 222.288 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7R)-6-amino-1-methyl-7-(5-methyl-2-furyl)azepan-2-one (6R,7R)-6-amino-1-methyl-7-(5-me…

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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) 0.50 3.42 -50.07 3 4 1 61 223.296 1 ↓
Hi High (pH 8-9.5) 0.50 3.13 -9.24 2 4 0 59 222.288 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7S)-6-amino-1-methyl-7-(5-methyl-2-furyl)azepan-2-one (6S,7S)-6-amino-1-methyl-7-(5-me…

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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) 0.50 3.38 -50.36 3 4 1 61 223.296 1 ↓
Hi High (pH 8-9.5) 0.50 3.06 -7.77 2 4 0 59 222.288 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7R)-6-amino-1-methyl-7-(5-methyl-2-furyl)azepan-2-one (6S,7R)-6-amino-1-methyl-7-(5-me…

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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) 0.50 3.23 -55.57 3 4 1 61 223.296 1 ↓
Hi High (pH 8-9.5) 0.50 2.86 -7.75 2 4 0 59 222.288 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7S)-6-amino-7-(5-bromo-2-furyl)-1-methyl-azepan-2-one (6R,7S)-6-amino-7-(5-bromo-2-fur…

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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) 1.21 3.17 -54.88 3 4 1 61 288.165 1 ↓
Hi High (pH 8-9.5) 1.21 2.85 -5.57 2 4 0 59 287.157 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7R)-6-amino-7-(5-bromo-2-furyl)-1-methyl-azepan-2-one (6R,7R)-6-amino-7-(5-bromo-2-fur…

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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) 1.21 3.29 -54.49 3 4 1 61 288.165 1 ↓
Hi High (pH 8-9.5) 1.21 3.05 -9.78 2 4 0 59 287.157 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7S)-6-amino-7-(5-bromo-2-furyl)-1-methyl-azepan-2-one (6S,7S)-6-amino-7-(5-bromo-2-fur…

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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) 1.21 3.3 -54.53 3 4 1 61 288.165 1 ↓
Hi High (pH 8-9.5) 1.21 2.98 -7.56 2 4 0 59 287.157 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7R)-6-amino-7-(5-bromo-2-furyl)-1-methyl-azepan-2-one (6S,7R)-6-amino-7-(5-bromo-2-fur…

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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) 1.21 3.17 -54.94 3 4 1 61 288.165 1 ↓
Hi High (pH 8-9.5) 1.21 2.79 -6.62 2 4 0 59 287.157 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7S)-6-amino-1-ethyl-7-(2-furyl)azepan-2-one (6R,7S)-6-amino-1-ethyl-7-(2-fur…

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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) 0.65 3.39 -57.05 3 4 1 61 223.296 2 ↓
Hi High (pH 8-9.5) 0.65 3.07 -7.24 2 4 0 59 222.288 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7R)-6-amino-1-ethyl-7-(2-furyl)azepan-2-one (6R,7R)-6-amino-1-ethyl-7-(2-fur…

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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) 0.65 3.5 -51.04 3 4 1 61 223.296 2 ↓
Hi High (pH 8-9.5) 0.65 3.23 -8.75 2 4 0 59 222.288 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7S)-6-amino-1-ethyl-7-(2-furyl)azepan-2-one (6S,7S)-6-amino-1-ethyl-7-(2-fur…

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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) 0.65 3.44 -50.57 3 4 1 61 223.296 2 ↓
Hi High (pH 8-9.5) 0.65 3.12 -7.54 2 4 0 59 222.288 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7R)-6-amino-1-ethyl-7-(2-furyl)azepan-2-one (6S,7R)-6-amino-1-ethyl-7-(2-fur…

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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) 0.65 3.4 -57.47 3 4 1 61 223.296 2 ↓
Hi High (pH 8-9.5) 0.65 3.01 -7.89 2 4 0 59 222.288 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7S)-6-amino-1-methyl-7-(5-nitro-2-furyl)azepan-2-one (6R,7S)-6-amino-1-methyl-7-(5-ni…

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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) 0.36 3.09 -60.64 3 7 1 107 254.266 2 ↓
Hi High (pH 8-9.5) 0.36 2.77 -8.16 2 7 0 105 253.258 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7R)-6-amino-1-methyl-7-(5-nitro-2-furyl)azepan-2-one (6R,7R)-6-amino-1-methyl-7-(5-ni…

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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) 0.36 3.23 -66.27 3 7 1 107 254.266 2 ↓
Hi High (pH 8-9.5) 0.36 2.99 -15.98 2 7 0 105 253.258 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7S)-6-amino-1-methyl-7-(5-nitro-2-furyl)azepan-2-one (6S,7S)-6-amino-1-methyl-7-(5-ni…

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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) 0.36 3.25 -66.3 3 7 1 107 254.266 2 ↓
Hi High (pH 8-9.5) 0.36 2.92 -12.7 2 7 0 105 253.258 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7R)-6-amino-1-methyl-7-(5-nitro-2-furyl)azepan-2-one (6S,7R)-6-amino-1-methyl-7-(5-ni…

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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) 0.36 3.09 -60.7 3 7 1 107 254.266 2 ↓
Hi High (pH 8-9.5) 0.36 2.72 -9.84 2 7 0 105 253.258 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7S)-6-amino-1-ethyl-7-(5-nitro-2-furyl)azepan-2-one (6R,7S)-6-amino-1-ethyl-7-(5-nit…

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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) 0.73 4.05 -61.5 3 7 1 107 268.293 3 ↓
Hi High (pH 8-9.5) 0.73 3.73 -8.13 2 7 0 105 267.285 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7R)-6-amino-1-ethyl-7-(5-nitro-2-furyl)azepan-2-one (6R,7R)-6-amino-1-ethyl-7-(5-nit…

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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) 0.73 4.15 -64.05 3 7 1 107 268.293 3 ↓
Hi High (pH 8-9.5) 0.73 3.9 -15.02 2 7 0 105 267.285 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7S)-6-amino-1-ethyl-7-(5-nitro-2-furyl)azepan-2-one (6S,7S)-6-amino-1-ethyl-7-(5-nit…

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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) 0.73 4.11 -62.92 3 7 1 107 268.293 3 ↓
Hi High (pH 8-9.5) 0.73 3.79 -12.15 2 7 0 105 267.285 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7R)-6-amino-1-ethyl-7-(5-nitro-2-furyl)azepan-2-one (6S,7R)-6-amino-1-ethyl-7-(5-nit…

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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) 0.73 4.06 -61.82 3 7 1 107 268.293 3 ↓
Hi High (pH 8-9.5) 0.73 3.68 -9.75 2 7 0 105 267.285 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7S)-6-amino-1-ethyl-7-(5-methyl-2-furyl)azepan-2-one (6R,7S)-6-amino-1-ethyl-7-(5-met…

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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) 0.87 4.21 -56.26 3 4 1 61 237.323 2 ↓
Hi High (pH 8-9.5) 0.87 3.89 -6.84 2 4 0 59 236.315 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7R)-6-amino-1-ethyl-7-(5-methyl-2-furyl)azepan-2-one (6R,7R)-6-amino-1-ethyl-7-(5-met…

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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) 0.87 4.32 -50.59 3 4 1 61 237.323 2 ↓
Hi High (pH 8-9.5) 0.87 4.06 -8.83 2 4 0 59 236.315 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7S)-6-amino-1-ethyl-7-(5-methyl-2-furyl)azepan-2-one (6S,7S)-6-amino-1-ethyl-7-(5-met…

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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) 0.87 4.26 -50.1 3 4 1 61 237.323 2 ↓
Hi High (pH 8-9.5) 0.87 3.94 -7.45 2 4 0 59 236.315 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7R)-6-amino-1-ethyl-7-(5-methyl-2-furyl)azepan-2-one (6S,7R)-6-amino-1-ethyl-7-(5-met…

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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) 0.87 4.22 -56.74 3 4 1 61 237.323 2 ↓
Hi High (pH 8-9.5) 0.87 3.84 -7.77 2 4 0 59 236.315 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7S)-6-amino-7-(5-bromo-2-furyl)-1-ethyl-azepan-2-one (6R,7S)-6-amino-7-(5-bromo-2-fur…

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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) 1.58 4.13 -55.7 3 4 1 61 302.192 2 ↓
Hi High (pH 8-9.5) 1.58 3.81 -5.54 2 4 0 59 301.184 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7R)-6-amino-7-(5-bromo-2-furyl)-1-ethyl-azepan-2-one (6R,7R)-6-amino-7-(5-bromo-2-fur…

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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) 1.58 4.23 -53.39 3 4 1 61 302.192 2 ↓
Hi High (pH 8-9.5) 1.58 3.97 -9.16 2 4 0 59 301.184 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7S)-6-amino-7-(5-bromo-2-furyl)-1-ethyl-azepan-2-one (6S,7S)-6-amino-7-(5-bromo-2-fur…

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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) 1.58 4.17 -52.64 3 4 1 61 302.192 2 ↓
Hi High (pH 8-9.5) 1.58 3.86 -7.22 2 4 0 59 301.184 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7R)-6-amino-7-(5-bromo-2-furyl)-1-ethyl-azepan-2-one (6S,7R)-6-amino-7-(5-bromo-2-fur…

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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) 1.58 4.14 -56.12 3 4 1 61 302.192 2 ↓
Hi High (pH 8-9.5) 1.58 3.75 -6.66 2 4 0 59 301.184 2 ↓

Analogs

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Popular Name: (6R,7S)-6-amino-7-(2-furyl)-1-propyl-azepan-2-one (6R,7S)-6-amino-7-(2-furyl)-1-pr…

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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) 1.15 4.14 -57.53 3 4 1 61 237.323 3 ↓
Hi High (pH 8-9.5) 1.15 3.82 -7.16 2 4 0 59 236.315 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7R)-6-amino-7-(2-furyl)-1-propyl-azepan-2-one (6R,7R)-6-amino-7-(2-furyl)-1-pr…

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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) 1.15 4.25 -51.31 3 4 1 61 237.323 3 ↓
Hi High (pH 8-9.5) 1.15 3.98 -8.66 2 4 0 59 236.315 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7S)-6-amino-7-(2-furyl)-1-propyl-azepan-2-one (6S,7S)-6-amino-7-(2-furyl)-1-pr…

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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) 1.15 4.2 -50.77 3 4 1 61 237.323 3 ↓
Hi High (pH 8-9.5) 1.15 3.89 -7.55 2 4 0 59 236.315 3 ↓

Analogs

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Popular Name: (6S,7R)-6-amino-7-(2-furyl)-1-propyl-azepan-2-one (6S,7R)-6-amino-7-(2-furyl)-1-pr…

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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) 1.15 4.15 -57.75 3 4 1 61 237.323 3 ↓
Hi High (pH 8-9.5) 1.15 3.77 -7.7 2 4 0 59 236.315 3 ↓

Analogs

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Popular Name: (6R,7S)-6-amino-7-(5-nitro-2-furyl)-1-propyl-azepan-2-one (6R,7S)-6-amino-7-(5-nitro-2-fur…

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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) 1.24 4.81 -62.05 3 7 1 107 282.32 4 ↓
Hi High (pH 8-9.5) 1.24 4.49 -8.06 2 7 0 105 281.312 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7R)-6-amino-7-(5-nitro-2-furyl)-1-propyl-azepan-2-one (6R,7R)-6-amino-7-(5-nitro-2-fur…

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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) 1.24 4.92 -63.86 3 7 1 107 282.32 4 ↓
Hi High (pH 8-9.5) 1.24 4.65 -14.63 2 7 0 105 281.312 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7S)-6-amino-7-(5-nitro-2-furyl)-1-propyl-azepan-2-one (6S,7S)-6-amino-7-(5-nitro-2-fur…

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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) 1.24 4.87 -62.99 3 7 1 107 282.32 4 ↓
Hi High (pH 8-9.5) 1.24 4.56 -12.06 2 7 0 105 281.312 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7R)-6-amino-7-(5-nitro-2-furyl)-1-propyl-azepan-2-one (6S,7R)-6-amino-7-(5-nitro-2-fur…

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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) 1.24 4.82 -62.23 3 7 1 107 282.32 4 ↓
Hi High (pH 8-9.5) 1.24 4.44 -9.55 2 7 0 105 281.312 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7S)-6-amino-7-(5-methyl-2-furyl)-1-propyl-azepan-2-one (6R,7S)-6-amino-7-(5-methyl-2-fu…

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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) 1.37 4.97 -56.73 3 4 1 61 251.35 3 ↓
Hi High (pH 8-9.5) 1.37 4.65 -6.67 2 4 0 59 250.342 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7R)-6-amino-7-(5-methyl-2-furyl)-1-propyl-azepan-2-one (6R,7R)-6-amino-7-(5-methyl-2-fu…

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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) 1.37 5.07 -50.82 3 4 1 61 251.35 3 ↓
Hi High (pH 8-9.5) 1.37 4.8 -8.8 2 4 0 59 250.342 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7S)-6-amino-7-(5-methyl-2-furyl)-1-propyl-azepan-2-one (6S,7S)-6-amino-7-(5-methyl-2-fu…

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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) 1.37 5.02 -50.26 3 4 1 61 251.35 3 ↓
Hi High (pH 8-9.5) 1.37 4.71 -7.49 2 4 0 59 250.342 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7R)-6-amino-7-(5-methyl-2-furyl)-1-propyl-azepan-2-one (6S,7R)-6-amino-7-(5-methyl-2-fu…

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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) 1.37 4.98 -56.94 3 4 1 61 251.35 3 ↓
Hi High (pH 8-9.5) 1.37 4.6 -7.64 2 4 0 59 250.342 3 ↓

Analogs

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Popular Name: (6R,7S)-6-amino-7-(5-bromo-2-furyl)-1-propyl-azepan-2-one (6R,7S)-6-amino-7-(5-bromo-2-fur…

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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) 2.08 4.89 -56.18 3 4 1 61 316.219 3 ↓
Hi High (pH 8-9.5) 2.08 4.57 -5.43 2 4 0 59 315.211 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7R)-6-amino-7-(5-bromo-2-furyl)-1-propyl-azepan-2-one (6R,7R)-6-amino-7-(5-bromo-2-fur…

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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) 2.08 4.98 -53.49 3 4 1 61 316.219 3 ↓
Hi High (pH 8-9.5) 2.08 4.71 -8.98 2 4 0 59 315.211 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7S)-6-amino-7-(5-bromo-2-furyl)-1-propyl-azepan-2-one (6S,7S)-6-amino-7-(5-bromo-2-fur…

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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) 2.08 4.93 -52.71 3 4 1 61 316.219 3 ↓
Hi High (pH 8-9.5) 2.08 4.62 -7.13 2 4 0 59 315.211 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7R)-6-amino-7-(5-bromo-2-furyl)-1-propyl-azepan-2-one (6S,7R)-6-amino-7-(5-bromo-2-fur…

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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) 2.08 4.9 -56.42 3 4 1 61 316.219 3 ↓
Hi High (pH 8-9.5) 2.08 4.51 -6.51 2 4 0 59 315.211 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7S)-6-amino-7-(2-furyl)-1-isopropyl-azepan-2-one (6R,7S)-6-amino-7-(2-furyl)-1-is…

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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) 0.95 3.96 -56.8 3 4 1 61 237.323 2 ↓
Hi High (pH 8-9.5) 0.95 3.65 -6.75 2 4 0 59 236.315 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7R)-6-amino-7-(2-furyl)-1-isopropyl-azepan-2-one (6R,7R)-6-amino-7-(2-furyl)-1-is…

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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) 0.95 3.79 -49.82 3 4 1 61 237.323 2 ↓
Hi High (pH 8-9.5) 0.95 3.54 -7.12 2 4 0 59 236.315 2 ↓

Parameters Provided:

ring.id = 461763
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 = 461763 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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