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Analogs

Draw Identity 99% 90% 80% 70%

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

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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) 1.02 4.18 -60.5 3 3 1 48 219.308 1 ↓
Hi High (pH 8-9.5) 1.02 3.86 -7.62 2 3 0 46 218.3 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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) 1.02 4.05 -49.87 3 3 1 48 219.308 1 ↓
Hi High (pH 8-9.5) 1.02 4.68 -7.35 2 3 0 46 218.3 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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) 1.02 4.05 -49.96 3 3 1 48 219.308 1 ↓
Hi High (pH 8-9.5) 1.02 4.57 -9.41 2 3 0 46 218.3 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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) 1.02 4.17 -60.58 3 3 1 48 219.308 1 ↓
Hi High (pH 8-9.5) 1.02 3.96 -7.37 2 3 0 46 218.3 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7R)-6-amino-7-(3-chlorophenyl)-1-methyl-azepan-2-one (6R,7R)-6-amino-7-(3-chloropheny…

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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) 1.67 4.7 -58.14 3 3 1 48 253.753 1 ↓
Hi High (pH 8-9.5) 1.67 4.38 -6.42 2 3 0 46 252.745 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7S)-6-amino-7-(3-chlorophenyl)-1-methyl-azepan-2-one (6R,7S)-6-amino-7-(3-chloropheny…

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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) 1.67 4.57 -53.08 3 3 1 48 253.753 1 ↓
Hi High (pH 8-9.5) 1.67 5.2 -9.21 2 3 0 46 252.745 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7R)-6-amino-7-(3-chlorophenyl)-1-methyl-azepan-2-one (6S,7R)-6-amino-7-(3-chloropheny…

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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) 1.67 4.57 -53.36 3 3 1 48 253.753 1 ↓
Hi High (pH 8-9.5) 1.67 5.08 -8.29 2 3 0 46 252.745 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7S)-6-amino-7-(3-chlorophenyl)-1-methyl-azepan-2-one (6S,7S)-6-amino-7-(3-chloropheny…

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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) 1.67 4.69 -66.13 3 3 1 48 253.753 1 ↓
Hi High (pH 8-9.5) 1.67 4.48 -8.71 2 3 0 46 252.745 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7R)-6-amino-1-methyl-7-(p-tolyl)azepan-2-one (6R,7R)-6-amino-1-methyl-7-(p-to…

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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) 1.47 4.83 -61.45 3 3 1 48 233.335 1 ↓
Hi High (pH 8-9.5) 1.47 4.51 -7.67 2 3 0 46 232.327 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7S)-6-amino-1-methyl-7-(p-tolyl)azepan-2-one (6R,7S)-6-amino-1-methyl-7-(p-to…

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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) 1.47 4.72 -50.27 3 3 1 48 233.335 1 ↓
Hi High (pH 8-9.5) 1.47 5.32 -7.45 2 3 0 46 232.327 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7R)-6-amino-1-methyl-7-(p-tolyl)azepan-2-one (6S,7R)-6-amino-1-methyl-7-(p-to…

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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) 1.47 4.74 -50.74 3 3 1 48 233.335 1 ↓
Hi High (pH 8-9.5) 1.47 5.18 -9.62 2 3 0 46 232.327 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7S)-6-amino-1-methyl-7-(p-tolyl)azepan-2-one (6S,7S)-6-amino-1-methyl-7-(p-to…

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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) 1.47 4.83 -60.79 3 3 1 48 233.335 1 ↓
Hi High (pH 8-9.5) 1.47 4.6 -7.43 2 3 0 46 232.327 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7R)-6-amino-1-methyl-7-(3-nitrophenyl)azepan-2-one (6R,7R)-6-amino-1-methyl-7-(3-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) 0.95 4.9 -62.97 3 6 1 94 264.305 2 ↓
Hi High (pH 8-9.5) 0.95 4.57 -8.92 2 6 0 92 263.297 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7S)-6-amino-1-methyl-7-(3-nitrophenyl)azepan-2-one (6R,7S)-6-amino-1-methyl-7-(3-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) 0.95 4.76 -63.86 3 6 1 94 264.305 2 ↓
Hi High (pH 8-9.5) 0.95 5.38 -17.06 2 6 0 92 263.297 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7R)-6-amino-1-methyl-7-(3-nitrophenyl)azepan-2-one (6S,7R)-6-amino-1-methyl-7-(3-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) 0.95 4.77 -64.17 3 6 1 94 264.305 2 ↓
Hi High (pH 8-9.5) 0.95 5.29 -10.87 2 6 0 92 263.297 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7S)-6-amino-1-methyl-7-(3-nitrophenyl)azepan-2-one (6S,7S)-6-amino-1-methyl-7-(3-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) 0.95 4.87 -80.48 3 6 1 94 264.305 2 ↓
Hi High (pH 8-9.5) 0.95 4.66 -15.18 2 6 0 92 263.297 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7R)-6-amino-7-(4-fluorophenyl)-1-methyl-azepan-2-one (6R,7R)-6-amino-7-(4-fluoropheny…

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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) 1.18 4.25 -65.01 3 3 1 48 237.298 1 ↓
Hi High (pH 8-9.5) 1.18 3.92 -8.08 2 3 0 46 236.29 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7S)-6-amino-7-(4-fluorophenyl)-1-methyl-azepan-2-one (6R,7S)-6-amino-7-(4-fluoropheny…

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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) 1.18 4.12 -54.43 3 3 1 48 237.298 1 ↓
Hi High (pH 8-9.5) 1.18 4.75 -8.16 2 3 0 46 236.29 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7R)-6-amino-7-(4-fluorophenyl)-1-methyl-azepan-2-one (6S,7R)-6-amino-7-(4-fluoropheny…

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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) 1.18 4.12 -54.56 3 3 1 48 237.298 1 ↓
Hi High (pH 8-9.5) 1.18 4.64 -10.37 2 3 0 46 236.29 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7S)-6-amino-7-(4-fluorophenyl)-1-methyl-azepan-2-one (6S,7S)-6-amino-7-(4-fluoropheny…

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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) 1.18 4.24 -65.06 3 3 1 48 237.298 1 ↓
Hi High (pH 8-9.5) 1.18 4.03 -7.8 2 3 0 46 236.29 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7R)-6-amino-7-(3-methoxyphenyl)-1-methyl-azepan-2-one (6R,7R)-6-amino-7-(3-methoxyphen…

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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) 1.05 3.48 -57.52 3 4 1 57 249.334 2 ↓
Hi High (pH 8-9.5) 1.05 3.16 -7.46 2 4 0 56 248.326 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7S)-6-amino-7-(3-methoxyphenyl)-1-methyl-azepan-2-one (6R,7S)-6-amino-7-(3-methoxyphen…

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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) 1.05 3.35 -51.36 3 4 1 57 249.334 2 ↓
Hi High (pH 8-9.5) 1.05 3.98 -10.39 2 4 0 56 248.326 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7R)-6-amino-7-(3-methoxyphenyl)-1-methyl-azepan-2-one (6S,7R)-6-amino-7-(3-methoxyphen…

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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) 1.05 3.35 -51.56 3 4 1 57 249.334 2 ↓
Hi High (pH 8-9.5) 1.05 3.87 -9.23 2 4 0 56 248.326 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7S)-6-amino-7-(3-methoxyphenyl)-1-methyl-azepan-2-one (6S,7S)-6-amino-7-(3-methoxyphen…

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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) 1.05 3.47 -64.91 3 4 1 57 249.334 2 ↓
Hi High (pH 8-9.5) 1.05 3.26 -10.14 2 4 0 56 248.326 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7R)-6-amino-7-(2-chloro-6-fluoro-phenyl)-1-methyl-azepan-2-one (6R,7R)-6-amino-7-(2-chloro-6-fl…

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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) 1.76 5.15 -49.77 3 3 1 48 271.743 1 ↓
Hi High (pH 8-9.5) 1.76 5.3 -9.33 2 3 0 46 270.735 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7S)-6-amino-7-(2-chloro-6-fluoro-phenyl)-1-methyl-azepan-2-one (6R,7S)-6-amino-7-(2-chloro-6-fl…

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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) 1.76 4.85 -46.53 3 3 1 48 271.743 1 ↓
Hi High (pH 8-9.5) 1.76 5.22 -8.55 2 3 0 46 270.735 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7R)-6-amino-7-(2-chloro-6-fluoro-phenyl)-1-methyl-azepan-2-one (6S,7R)-6-amino-7-(2-chloro-6-fl…

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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) 1.76 4.85 -46.59 3 3 1 48 271.743 1 ↓
Hi High (pH 8-9.5) 1.76 5.12 -10.47 2 3 0 46 270.735 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7S)-6-amino-7-(2-chloro-6-fluoro-phenyl)-1-methyl-azepan-2-one (6S,7S)-6-amino-7-(2-chloro-6-fl…

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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) 1.76 5.08 -49.5 3 3 1 48 271.743 1 ↓
Hi High (pH 8-9.5) 1.76 5.26 -9.35 2 3 0 46 270.735 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7R)-6-amino-1-methyl-7-[2-(trifluoromethyl)phenyl]azepan-2-one (6R,7R)-6-amino-1-methyl-7-[2-(t…

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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) 1.86 4.96 -66.06 3 3 1 48 287.305 2 ↓
Hi High (pH 8-9.5) 1.86 4.62 -11.71 2 3 0 46 286.297 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7S)-6-amino-1-methyl-7-[2-(trifluoromethyl)phenyl]azepan-2-one (6R,7S)-6-amino-1-methyl-7-[2-(t…

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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) 1.86 4.92 -47.52 3 3 1 48 287.305 2 ↓
Hi High (pH 8-9.5) 1.86 4.92 -6.16 2 3 0 46 286.297 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7R)-6-amino-1-methyl-7-[2-(trifluoromethyl)phenyl]azepan-2-one (6S,7R)-6-amino-1-methyl-7-[2-(t…

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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) 1.86 4.94 -47.69 3 3 1 48 287.305 2 ↓
Hi High (pH 8-9.5) 1.86 4.8 -7.81 2 3 0 46 286.297 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7S)-6-amino-1-methyl-7-[2-(trifluoromethyl)phenyl]azepan-2-one (6S,7S)-6-amino-1-methyl-7-[2-(t…

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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) 1.86 4.93 -65.95 3 3 1 48 287.305 2 ↓
Hi High (pH 8-9.5) 1.86 5.36 -6.48 2 3 0 46 286.297 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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) 1.88 5.31 -62.26 3 3 1 48 247.362 2 ↓
Hi High (pH 8-9.5) 1.88 4.98 -7.15 2 3 0 46 246.354 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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) 1.88 5.28 -49.91 3 3 1 48 247.362 2 ↓
Hi High (pH 8-9.5) 1.88 5.34 -6.95 2 3 0 46 246.354 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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) 1.88 5.33 -47.57 3 3 1 48 247.362 2 ↓
Hi High (pH 8-9.5) 1.88 5.69 -9.02 2 3 0 46 246.354 2 ↓

Analogs

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

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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) 1.88 5.34 -61.43 3 3 1 48 247.362 2 ↓
Hi High (pH 8-9.5) 1.88 5.64 -8.4 2 3 0 46 246.354 2 ↓

Analogs

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Popular Name: (6R,7R)-6-amino-7-(3-bromo-4-methoxy-phenyl)-1-methyl-azepan-2-one (6R,7R)-6-amino-7-(3-bromo-4-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) 1.81 4.16 -59.38 3 4 1 57 328.23 2 ↓
Hi High (pH 8-9.5) 1.81 3.83 -7.6 2 4 0 56 327.222 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7S)-6-amino-7-(3-bromo-4-methoxy-phenyl)-1-methyl-azepan-2-one (6R,7S)-6-amino-7-(3-bromo-4-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) 1.81 4.01 -55.75 3 4 1 57 328.23 2 ↓
Hi High (pH 8-9.5) 1.81 4.66 -11.23 2 4 0 56 327.222 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7R)-6-amino-7-(3-bromo-4-methoxy-phenyl)-1-methyl-azepan-2-one (6S,7R)-6-amino-7-(3-bromo-4-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) 1.81 4.02 -56.06 3 4 1 57 328.23 2 ↓
Hi High (pH 8-9.5) 1.81 4.53 -9.58 2 4 0 56 327.222 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7S)-6-amino-7-(3-bromo-4-methoxy-phenyl)-1-methyl-azepan-2-one (6S,7S)-6-amino-7-(3-bromo-4-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) 1.81 4.16 -69.63 3 4 1 57 328.23 2 ↓
Hi High (pH 8-9.5) 1.81 3.92 -10.5 2 4 0 56 327.222 2 ↓

Analogs

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Popular Name: (6R,7R)-6-amino-1-methyl-7-(3,4,5-trifluorophenyl)azepan-2-one (6R,7R)-6-amino-1-methyl-7-(3,4,…

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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) 1.36 4.37 -70.59 3 3 1 48 273.278 1 ↓
Hi High (pH 8-9.5) 1.36 4.04 -9.12 2 3 0 46 272.27 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7S)-6-amino-1-methyl-7-(3,4,5-trifluorophenyl)azepan-2-one (6R,7S)-6-amino-1-methyl-7-(3,4,…

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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) 1.36 4.23 -61.02 3 3 1 48 273.278 1 ↓
Hi High (pH 8-9.5) 1.36 4.87 -10.02 2 3 0 46 272.27 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7R)-6-amino-1-methyl-7-(3,4,5-trifluorophenyl)azepan-2-one (6S,7R)-6-amino-1-methyl-7-(3,4,…

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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) 1.36 4.24 -61.16 3 3 1 48 273.278 1 ↓
Hi High (pH 8-9.5) 1.36 4.75 -12.32 2 3 0 46 272.27 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7S)-6-amino-1-methyl-7-(3,4,5-trifluorophenyl)azepan-2-one (6S,7S)-6-amino-1-methyl-7-(3,4,…

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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) 1.36 4.37 -70.67 3 3 1 48 273.278 1 ↓
Hi High (pH 8-9.5) 1.36 4.14 -9.38 2 3 0 46 272.27 1 ↓

Analogs

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Popular Name: (6R,7R)-6-amino-7-(2,3-dichlorophenyl)-1-methyl-azepan-2-one (6R,7R)-6-amino-7-(2,3-dichlorop…

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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) 2.28 5.35 -68.63 3 3 1 48 288.198 1 ↓
Hi High (pH 8-9.5) 2.28 5.04 -10.95 2 3 0 46 287.19 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7S)-6-amino-7-(2,3-dichlorophenyl)-1-methyl-azepan-2-one (6R,7S)-6-amino-7-(2,3-dichlorop…

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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) 2.28 4.95 -48.89 3 3 1 48 288.198 1 ↓
Hi High (pH 8-9.5) 2.28 5.32 -5.46 2 3 0 46 287.19 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7R)-6-amino-7-(2,3-dichlorophenyl)-1-methyl-azepan-2-one (6S,7R)-6-amino-7-(2,3-dichlorop…

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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) 2.28 4.96 -49.04 3 3 1 48 288.198 1 ↓
Hi High (pH 8-9.5) 2.28 5.23 -7.22 2 3 0 46 287.19 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7S)-6-amino-7-(2,3-dichlorophenyl)-1-methyl-azepan-2-one (6S,7S)-6-amino-7-(2,3-dichlorop…

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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) 2.28 5.32 -68.6 3 3 1 48 288.198 1 ↓
Hi High (pH 8-9.5) 2.28 5.37 -6.69 2 3 0 46 287.19 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7R)-6-amino-1-methyl-7-(2,4,6-trimethylphenyl)azepan-2-one (6R,7R)-6-amino-1-methyl-7-(2,4,…

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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) 2.22 5.97 -61.15 3 3 1 48 261.389 1 ↓
Hi High (pH 8-9.5) 2.22 5.86 -7.96 2 3 0 46 260.381 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7S)-6-amino-1-methyl-7-(2,4,6-trimethylphenyl)azepan-2-one (6R,7S)-6-amino-1-methyl-7-(2,4,…

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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) 2.22 6.17 -48.88 3 3 1 48 261.389 1 ↓
Hi High (pH 8-9.5) 2.22 6.23 -7.02 2 3 0 46 260.381 1 ↓

Parameters Provided:

ring.id = 461802
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 = 461802 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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