Warning: session_write_close() [function.session-write-close]: open(/tmp/session/sess_fsqur1eeckehitg32ab10eh5v2, O_RDWR) failed: No such file or directory (2) in /domains/zinc12/htdocs/lib/zinc/user/ZincAuthentication.php on line 109

Warning: session_write_close() [function.session-write-close]: Failed to write session data (files). Please verify that the current setting of session.save_path is correct (/tmp/session) in /domains/zinc12/htdocs/lib/zinc/user/ZincAuthentication.php on line 109
Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(4-chloro-2-nitro-phenyl)azepane (2S)-2-(4-chloro-2-nitro-phenyl)…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.75 7.82 -49.13 2 4 1 62 255.725 2 ↓
Mid Mid (pH 6-8) 2.75 6.91 -4.92 1 4 0 58 254.717 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(4-chloro-2-nitro-phenyl)azepane (2R)-2-(4-chloro-2-nitro-phenyl)…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.75 7.81 -49.77 2 4 1 62 255.725 2 ↓
Mid Mid (pH 6-8) 2.75 6.76 -5.13 1 4 0 58 254.717 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(2S)-azepan-2-yl]phenol 4-[(2S)-azepan-2-yl]phenol

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 1.71 3.99 -39.78 3 2 1 37 192.282 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(2R)-azepan-2-yl]phenol 4-[(2R)-azepan-2-yl]phenol

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 1.71 4.03 -40.27 3 2 1 37 192.282 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(2-methyl-6-nitro-phenyl)azepane (2S)-2-(2-methyl-6-nitro-phenyl)…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.50 8.03 -38.67 2 4 1 62 235.307 2 ↓
Mid Mid (pH 6-8) 2.50 7.72 -5.93 1 4 0 58 234.299 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(2-methyl-6-nitro-phenyl)azepane (2R)-2-(2-methyl-6-nitro-phenyl)…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.50 8.11 -41.02 2 4 1 62 235.307 2 ↓
Mid Mid (pH 6-8) 2.50 7.03 -7.57 1 4 0 58 234.299 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(2-nitrophenyl)azepane (2S)-2-(2-nitrophenyl)azepane

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.10 7.3 -46.19 2 4 1 62 221.28 2 ↓
Mid Mid (pH 6-8) 2.10 6.39 -6.71 1 4 0 58 220.272 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(2-nitrophenyl)azepane (2R)-2-(2-nitrophenyl)azepane

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.10 7.28 -46.73 2 4 1 62 221.28 2 ↓
Mid Mid (pH 6-8) 2.10 6.18 -6.74 1 4 0 58 220.272 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(2-bromo-4-fluoro-phenyl)azepane (2S)-2-(2-bromo-4-fluoro-phenyl)…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 3.09 7.43 -41.83 2 1 1 17 273.169 1 ↓
Hi High (pH 8-9.5) 3.09 6.52 -1.72 1 1 0 12 272.161 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(2-bromo-4-fluoro-phenyl)azepane (2R)-2-(2-bromo-4-fluoro-phenyl)…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 3.09 7.52 -42.16 2 1 1 17 273.169 1 ↓
Hi High (pH 8-9.5) 3.09 6.43 -2.06 1 1 0 12 272.161 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(3,5-dichlorophenyl)azepane (2S)-2-(3,5-dichlorophenyl)azepane

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 3.47 7.87 -40.96 2 1 1 17 245.173 1 ↓
Hi High (pH 8-9.5) 3.47 6.88 -0.83 1 1 0 12 244.165 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(3,5-dichlorophenyl)azepane (2R)-2-(3,5-dichlorophenyl)azepane

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 3.47 7.9 -40.8 2 1 1 17 245.173 1 ↓
Hi High (pH 8-9.5) 3.47 6.72 -1.22 1 1 0 12 244.165 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(3-nitrophenyl)azepane (2S)-2-(3-nitrophenyl)azepane

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.12 7.56 -50.91 2 4 1 62 221.28 2 ↓
Hi High (pH 8-9.5) 2.12 6.57 -5.3 1 4 0 58 220.272 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(3-nitrophenyl)azepane (2R)-2-(3-nitrophenyl)azepane

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.12 7.58 -51.36 2 4 1 62 221.28 2 ↓
Hi High (pH 8-9.5) 2.12 6.4 -6.29 1 4 0 58 220.272 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(3-methylsulfonylphenyl)azepane (2S)-2-(3-methylsulfonylphenyl)a…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 1.04 4.39 -47.87 2 3 1 51 254.375 2 ↓
Hi High (pH 8-9.5) 1.04 3.4 -9.6 1 3 0 46 253.367 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(3-methylsulfonylphenyl)azepane (2R)-2-(3-methylsulfonylphenyl)a…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 1.04 4.42 -50.27 2 3 1 51 254.375 2 ↓
Hi High (pH 8-9.5) 1.04 3.24 -9.93 1 3 0 46 253.367 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(2-bromo-5-fluoro-phenyl)azepane (2S)-2-(2-bromo-5-fluoro-phenyl)…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 3.09 7.43 -37.75 2 1 1 17 273.169 1 ↓
Hi High (pH 8-9.5) 3.09 6.52 -1.53 1 1 0 12 272.161 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(2-bromo-5-fluoro-phenyl)azepane (2R)-2-(2-bromo-5-fluoro-phenyl)…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 3.09 7.52 -37.94 2 1 1 17 273.169 1 ↓
Hi High (pH 8-9.5) 3.09 6.43 -1.66 1 1 0 12 272.161 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(2,3-dimethylphenyl)azepane (2S)-2-(2,3-dimethylphenyl)azepane

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.99 7.92 -36.87 2 1 1 17 204.337 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(2,3-dimethylphenyl)azepane (2R)-2-(2,3-dimethylphenyl)azepane

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.99 8.04 -36.67 2 1 1 17 204.337 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(4-nitrophenyl)azepane (2S)-2-(4-nitrophenyl)azepane

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.15 7.57 -51.72 2 4 1 62 221.28 2 ↓
Hi High (pH 8-9.5) 2.15 6.58 -4.95 1 4 0 58 220.272 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(4-nitrophenyl)azepane (2R)-2-(4-nitrophenyl)azepane

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.15 7.6 -51.6 2 4 1 62 221.28 2 ↓
Hi High (pH 8-9.5) 2.15 6.41 -5.6 1 4 0 58 220.272 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(4-methylsulfonylphenyl)azepane (2S)-2-(4-methylsulfonylphenyl)a…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 4.4 -50.46 2 3 1 51 254.375 2 ↓
Hi High (pH 8-9.5) 1.06 3.41 -9.8 1 3 0 46 253.367 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(4-methylsulfonylphenyl)azepane (2R)-2-(4-methylsulfonylphenyl)a…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 4.43 -48.65 2 3 1 51 254.375 2 ↓
Hi High (pH 8-9.5) 1.06 3.24 -10.3 1 3 0 46 253.367 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(3-fluoro-4-methyl-phenyl)azepane (2S)-2-(3-fluoro-4-methyl-phenyl…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.73 7.57 -38.96 2 1 1 17 208.3 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(3-fluoro-4-methyl-phenyl)azepane (2R)-2-(3-fluoro-4-methyl-phenyl…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.73 7.59 -38.64 2 1 1 17 208.3 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2S)-azepan-2-yl]-4-methyl-phenol 2-[(2S)-azepan-2-yl]-4-methyl-ph…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.56 4.8 -39.12 3 2 1 37 206.309 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2R)-azepan-2-yl]-4-methyl-phenol 2-[(2R)-azepan-2-yl]-4-methyl-ph…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.56 4.83 -37.6 3 2 1 37 206.309 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(2,6-difluorophenyl)azepane (2S)-2-(2,6-difluorophenyl)azepane

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.42 6.98 -30.07 2 1 1 17 212.263 1 ↓
Hi High (pH 8-9.5) 2.42 6.17 -3.21 1 1 0 12 211.255 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(2,6-difluorophenyl)azepane (2R)-2-(2,6-difluorophenyl)azepane

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.42 7.02 -30.6 2 1 1 17 212.263 1 ↓
Hi High (pH 8-9.5) 2.42 5.84 -2.91 1 1 0 12 211.255 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(3,5-difluorophenyl)azepane (2S)-2-(3,5-difluorophenyl)azepane

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.45 6.99 -42.56 2 1 1 17 212.263 1 ↓
Hi High (pH 8-9.5) 2.45 6 -1.48 1 1 0 12 211.255 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(3,5-difluorophenyl)azepane (2R)-2-(3,5-difluorophenyl)azepane

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.45 7.02 -42.38 2 1 1 17 212.263 1 ↓
Hi High (pH 8-9.5) 2.45 5.84 -1.9 1 1 0 12 211.255 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[4-(difluoromethoxy)phenyl]azepane (2S)-2-[4-(difluoromethoxy)pheny…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.80 6.43 -40.48 2 2 1 26 242.289 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[4-(difluoromethoxy)phenyl]azepane (2R)-2-[4-(difluoromethoxy)pheny…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.80 6.46 -40.26 2 2 1 26 242.289 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[2-(difluoromethoxy)phenyl]azepane (2S)-2-[2-(difluoromethoxy)pheny…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.76 6.55 -40.83 2 2 1 26 242.289 3 ↓
Hi High (pH 8-9.5) 2.76 5.64 -4.6 1 2 0 21 241.281 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[2-(difluoromethoxy)phenyl]azepane (2R)-2-[2-(difluoromethoxy)pheny…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.76 6.59 -40.92 2 2 1 26 242.289 3 ↓
Hi High (pH 8-9.5) 2.76 5.5 -4.79 1 2 0 21 241.281 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(2S)-azepan-2-yl]-2-chloro-phenol 4-[(2S)-azepan-2-yl]-2-chloro-ph…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.58 4.54 -40.96 3 2 1 37 226.727 1 ↓
Hi High (pH 8-9.5) 2.58 5.31 -56.39 2 2 0 40 225.719 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(2R)-azepan-2-yl]-2-chloro-phenol 4-[(2R)-azepan-2-yl]-2-chloro-ph…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.58 4.59 -41.12 3 2 1 37 226.727 1 ↓
Hi High (pH 8-9.5) 2.58 5.36 -55.95 2 2 0 40 225.719 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(4-chloro-2-fluoro-phenyl)azepane (2S)-2-(4-chloro-2-fluoro-phenyl…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.96 7.49 -42.16 2 1 1 17 228.718 1 ↓
Hi High (pH 8-9.5) 2.96 6.57 -1.89 1 1 0 12 227.71 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(4-chloro-2-fluoro-phenyl)azepane (2R)-2-(4-chloro-2-fluoro-phenyl…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.96 7.52 -42.47 2 1 1 17 228.718 1 ↓
Hi High (pH 8-9.5) 2.96 6.4 -2.16 1 1 0 12 227.71 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(3-methoxy-4-methyl-phenyl)azepane (2S)-2-(3-methoxy-4-methyl-pheny…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.62 6.9 -39.58 2 2 1 26 220.336 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(3-methoxy-4-methyl-phenyl)azepane (2R)-2-(3-methoxy-4-methyl-pheny…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.62 6.93 -39.58 2 2 1 26 220.336 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(2,5-dimethylphenyl)azepane (2S)-2-(2,5-dimethylphenyl)azepane

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 3.02 8.03 -36.88 2 1 1 17 204.337 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(2,5-dimethylphenyl)azepane (2R)-2-(2,5-dimethylphenyl)azepane

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 3.02 8.14 -36.72 2 1 1 17 204.337 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(4-isopropylphenyl)azepane (2S)-2-(4-isopropylphenyl)azepane

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 3.70 8.79 -36.37 2 1 1 17 218.364 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(4-isopropylphenyl)azepane (2R)-2-(4-isopropylphenyl)azepane

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 3.70 8.81 -36.38 2 1 1 17 218.364 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(2,5-difluorophenyl)azepane (2S)-2-(2,5-difluorophenyl)azepane

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.45 7.04 -38.78 2 1 1 17 212.263 1 ↓
Hi High (pH 8-9.5) 2.45 6.12 -1.95 1 1 0 12 211.255 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(2,5-difluorophenyl)azepane (2R)-2-(2,5-difluorophenyl)azepane

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.45 7.07 -38.92 2 1 1 17 212.263 1 ↓
Hi High (pH 8-9.5) 2.45 5.95 -2.07 1 1 0 12 211.255 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(2-bromo-5-methoxy-phenyl)azepane (2S)-2-(2-bromo-5-methoxy-phenyl…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 6.66 -35.97 2 2 1 26 285.205 2 ↓
Hi High (pH 8-9.5) 2.98 5.75 -2.77 1 2 0 21 284.197 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(2-bromo-5-methoxy-phenyl)azepane (2R)-2-(2-bromo-5-methoxy-phenyl…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 -36.19 2 2 1 26 285.205 2 ↓
Hi High (pH 8-9.5) 2.98 5.65 -2.89 1 2 0 21 284.197 2 ↓

Parameters Provided:

ring.id = 38719
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 = 38719 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=38719&filter.purchasability=annotated

Embed Link to Results