UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R)-4-[[4-(trifluoromethoxy)phenyl]methyl]-1,4-oxazepan-6-ol (6R)-4-[[4-(trifluoromethoxy)phe…

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) 1.91 2.87 -42.5 2 4 1 43 292.277 4 ↓
Mid Mid (pH 6-8) 1.91 0.89 -4.81 1 4 0 42 291.269 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R)-4-[(4-methoxyphenyl)methyl]-1,4-oxazepan-6-ol (6R)-4-[(4-methoxyphenyl)methyl]…

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) 1.00 2.37 -39.72 2 4 1 43 238.307 3 ↓
Hi High (pH 8-9.5) 1.00 0.39 -5.4 1 4 0 42 237.299 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(6R)-6-(4-methoxyphenoxy)-1,4-oxazepan-4-yl]-morpholino-methanone [(6R)-6-(4-methoxyphenoxy)-1,4-o…

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) 1.66 3.48 -10.94 0 7 0 60 336.388 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(6R)-6-(4-methoxyphenoxy)-1,4-oxazepan-4-yl]ethanone 1-[(6R)-6-(4-methoxyphenoxy)-1,4…

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) 1.27 3.93 -12.21 0 5 0 48 265.309 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: pyrimidin-5-yl-[(6R)-6-[[5-(trifluoromethyl)-2-pyridyl]oxy]-1,4-oxazepan-4-yl]methanone pyrimidin-5-yl-[(6R)-6-[[5-(trif…

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) 0.31 4.07 -13.01 0 7 0 77 368.315 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R)-6-[(6-methyl-2-pyridyl)oxy]-4-methylsulfonyl-1,4-oxazepane (6R)-6-[(6-methyl-2-pyridyl)oxy]…

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) 0.39 0.43 -11.59 0 6 0 69 286.353 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(6R)-6-[(6-methyl-2-pyridyl)oxy]-1,4-oxazepan-4-yl]-pyrimidin-5-yl-methanone [(6R)-6-[(6-methyl-2-pyridyl)oxy…

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) -0.54 3.72 -14.51 0 7 0 77 314.345 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R)-4-[(3,5-dimethylisoxazol-4-yl)methyl]-6-methoxy-1,4-oxazepane (6R)-4-[(3,5-dimethylisoxazol-4-…

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) 0.41 1.55 -7.38 0 5 0 48 240.303 3 ↓
Mid Mid (pH 6-8) 0.41 3.51 -45.7 1 5 1 49 241.311 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R)-6-methoxy-4-[(1-methylindol-3-yl)methyl]-1,4-oxazepane (6R)-6-methoxy-4-[(1-methylindol…

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) 1.78 5.03 -5.9 0 4 0 27 274.364 3 ↓
Mid Mid (pH 6-8) 1.78 7.23 -38.39 1 4 1 28 275.372 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(6R)-6-methoxy-1,4-oxazepan-4-yl]methyl]-N,N-dimethyl-aniline 4-[[(6R)-6-methoxy-1,4-oxazepan-…

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) 1.66 5.81 -36.6 1 4 1 26 265.377 4 ↓
Mid Mid (pH 6-8) 1.66 3.83 -4.01 0 4 0 25 264.369 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R)-6-methoxy-4-(3-quinolylmethyl)-1,4-oxazepane (6R)-6-methoxy-4-(3-quinolylmeth…

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) 1.54 4.49 -7 0 4 0 35 272.348 3 ↓
Mid Mid (pH 6-8) 1.54 6.37 -43.53 1 4 1 36 273.356 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R)-6-methoxy-4-[(4-methoxyphenyl)methyl]-1,4-oxazepane (6R)-6-methoxy-4-[(4-methoxyphen…

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) 1.62 4.7 -40.08 1 4 1 32 252.334 4 ↓
Mid Mid (pH 6-8) 1.62 2.72 -4.68 0 4 0 31 251.326 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R)-4-[(1-methylpyrazol-4-yl)methyl]-6-pyrazin-2-yloxy-1,4-oxazepane (6R)-4-[(1-methylpyrazol-4-yl)me…

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) 0.61 0.45 -10.44 0 7 0 65 289.339 4 ↓
Mid Mid (pH 6-8) 0.61 2.42 -45.63 1 7 1 67 290.347 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R)-4-[(2,4-dimethylthiazol-5-yl)methyl]-6-pyrazin-2-yloxy-1,4-oxazepane (6R)-4-[(2,4-dimethylthiazol-5-y…

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) 1.33 2.01 -8.76 0 6 0 60 320.418 4 ↓
Lo Low (pH 4.5-6) 1.33 3.9 -43.33 1 6 1 62 321.426 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R)-6-pyrazin-2-yloxy-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4-oxazepane (6R)-6-pyrazin-2-yloxy-4-[[3-(tr…

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) 3.10 4.4 -7.24 0 5 0 47 353.344 5 ↓
Mid Mid (pH 6-8) 3.10 6.29 -46.15 1 5 1 49 354.352 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R)-6-pyrazin-2-yloxy-4-(3-pyridylmethyl)-1,4-oxazepane (6R)-6-pyrazin-2-yloxy-4-(3-pyri…

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) 0.99 1.56 -7.81 0 6 0 60 286.335 4 ↓
Mid Mid (pH 6-8) 0.99 3.45 -44.1 1 6 1 62 287.343 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R)-4-[(2-fluorophenyl)methyl]-6-pyrazin-2-yloxy-1,4-oxazepane (6R)-4-[(2-fluorophenyl)methyl]-…

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) 2.34 3.48 -7.69 0 5 0 47 303.337 4 ↓
Mid Mid (pH 6-8) 2.34 5.37 -37.83 1 5 1 49 304.345 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[(6R)-6-pyrazin-2-yloxy-1,4-oxazepan-4-yl]methyl]benzonitrile 3-[[(6R)-6-pyrazin-2-yloxy-1,4-o…

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) 1.96 3.79 -9.6 0 6 0 71 310.357 4 ↓
Mid Mid (pH 6-8) 1.96 5.68 -50.79 1 6 1 72 311.365 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R)-4-[(3-chlorophenyl)methyl]-6-pyrazin-2-yloxy-1,4-oxazepane (6R)-4-[(3-chlorophenyl)methyl]-…

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) 2.88 3.92 -6.35 0 5 0 47 319.792 4 ↓
Mid Mid (pH 6-8) 2.88 5.81 -43.34 1 5 1 49 320.8 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R)-4-[(4-phenylphenyl)methyl]-6-pyrazin-2-yloxy-1,4-oxazepane (6R)-4-[(4-phenylphenyl)methyl]-…

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) 4.02 6.11 -8.12 0 5 0 47 361.445 5 ↓
Mid Mid (pH 6-8) 4.02 8.09 -45.51 1 5 1 49 362.453 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R)-4-[(4-methoxyphenyl)methyl]-6-pyrazin-2-yloxy-1,4-oxazepane (6R)-4-[(4-methoxyphenyl)methyl]…

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) 2.29 3.97 -45.06 1 6 1 58 316.381 5 ↓
Mid Mid (pH 6-8) 2.29 1.99 -8.12 0 6 0 57 315.373 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R)-4-[(1-methylpyrazol-4-yl)methyl]-6-(4-methylsulfonylphenoxy)-1,4-oxazepane (6R)-4-[(1-methylpyrazol-4-yl)me…

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) 0.50 2.17 -15.65 0 7 0 74 365.455 5 ↓
Mid Mid (pH 6-8) 0.50 4.14 -55.22 1 7 1 75 366.463 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R)-4-[(1-methylimidazol-2-yl)methyl]-6-(4-methylsulfonylphenoxy)-1,4-oxazepane (6R)-4-[(1-methylimidazol-2-yl)m…

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) 0.29 3.35 -43.11 1 7 1 75 366.463 5 ↓
Hi High (pH 8-9.5) 0.29 2.97 -15.92 0 7 0 74 365.455 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R)-4-(1,3-benzodioxol-4-ylmethyl)-6-(4-methylsulfonylphenoxy)-1,4-oxazepane (6R)-4-(1,3-benzodioxol-4-ylmeth…

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) 1.99 3.3 -14.83 0 7 0 74 405.472 5 ↓
Mid Mid (pH 6-8) 1.99 5.25 -50.02 1 7 1 76 406.48 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R)-4-cyclobutyl-6-(4-methylsulfonylphenoxy)-1,4-oxazepane (6R)-4-cyclobutyl-6-(4-methylsul…

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) 1.39 4.95 -44.27 1 5 1 57 326.438 4 ↓
Mid Mid (pH 6-8) 1.39 3.08 -11.02 0 5 0 56 325.43 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R)-6-(4-methylsulfonylphenoxy)-4-[(4-phenylphenyl)methyl]-1,4-oxazepane (6R)-6-(4-methylsulfonylphenoxy)…

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) 3.92 8 -13.98 0 5 0 56 437.561 6 ↓
Mid Mid (pH 6-8) 3.92 9.93 -53.37 1 5 1 57 438.569 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R)-4-[(6-methoxy-3-pyridyl)methyl]-6-phenoxy-1,4-oxazepane (6R)-4-[(6-methoxy-3-pyridyl)met…

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 3.57 -7.03 0 5 0 44 314.385 5 ↓
Mid Mid (pH 6-8) 2.42 5.54 -47.21 1 5 1 45 315.393 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R)-4-[(1-methylbenzimidazol-2-yl)methyl]-6-phenoxy-1,4-oxazepane (6R)-4-[(1-methylbenzimidazol-2-…

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) 2.92 7.41 -9.2 0 5 0 40 337.423 4 ↓
Mid Mid (pH 6-8) 2.92 7.76 -31.44 1 5 1 41 338.431 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R)-4-[(1-methylindol-3-yl)methyl]-6-phenoxy-1,4-oxazepane (6R)-4-[(1-methylindol-3-yl)meth…

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 8.48 -6.67 0 4 0 27 336.435 4 ↓
Mid Mid (pH 6-8) 3.47 10.68 -41.69 1 4 1 28 337.443 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R)-6-phenoxy-4-(2-pyridylmethyl)-1,4-oxazepane (6R)-6-phenoxy-4-(2-pyridylmethy…

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) 2.08 5.2 -7.65 0 4 0 35 284.359 4 ↓
Mid Mid (pH 6-8) 2.08 5.87 -33.63 1 4 1 36 285.367 4 ↓
Mid Mid (pH 6-8) 2.08 7.16 -37.23 1 4 1 36 285.367 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R)-4-[(5-methyl-2-furyl)methyl]-6-phenoxy-1,4-oxazepane (6R)-4-[(5-methyl-2-furyl)methyl…

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 5.85 -5.79 0 4 0 35 287.359 4 ↓
Mid Mid (pH 6-8) 2.73 7.84 -39.69 1 4 1 36 288.367 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R)-4-cyclobutyl-6-phenoxy-1,4-oxazepane (6R)-4-cyclobutyl-6-phenoxy-1,4-…

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) 2.52 7.88 -34.23 1 3 1 23 248.346 3 ↓
Mid Mid (pH 6-8) 2.52 6.06 -2.96 0 3 0 22 247.338 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R)-6-phenoxy-4-[(4-phenylphenyl)methyl]-1,4-oxazepane (6R)-6-phenoxy-4-[(4-phenylpheny…

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) 5.05 10.28 -5.68 0 3 0 22 359.469 5 ↓
Mid Mid (pH 6-8) 5.05 12.26 -43.9 1 3 1 23 360.477 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: isoxazol-5-yl-[(6R)-6-pyrazin-2-yloxy-1,4-oxazepan-4-yl]methanone isoxazol-5-yl-[(6R)-6-pyrazin-2-…

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) 0.59 0.58 -12.3 0 8 0 91 290.279 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: cyclopentyl-[(6R)-6-pyrazin-2-yloxy-1,4-oxazepan-4-yl]methanone cyclopentyl-[(6R)-6-pyrazin-2-yl…

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) 1.93 3.1 -13.46 0 6 0 65 291.351 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R)-6-pyrazin-2-yloxy-4-[4-(trifluoromethyl)phenyl]sulfonyl-1,4-oxazepane (6R)-6-pyrazin-2-yloxy-4-[4-(tri…

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) 2.63 2.13 -11.18 0 7 0 82 403.382 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: cyclobutyl-[(6R)-6-pyrazin-2-yloxy-1,4-oxazepan-4-yl]methanone cyclobutyl-[(6R)-6-pyrazin-2-ylo…

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) 1.19 2.55 -13.56 0 6 0 65 277.324 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(6R)-6-pyrazin-2-yloxy-1,4-oxazepan-4-yl]-[4-(trifluoromethyl)phenyl]methanone [(6R)-6-pyrazin-2-yloxy-1,4-oxaz…

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) 2.29 4.24 -14.3 0 6 0 65 367.327 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methoxy-1-[(6R)-6-pyrazin-2-yloxy-1,4-oxazepan-4-yl]ethanone 2-methoxy-1-[(6R)-6-pyrazin-2-yl…

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) 0.14 0.68 -16.91 0 7 0 74 267.285 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3-methoxyphenyl)-[(6R)-6-pyrazin-2-yloxy-1,4-oxazepan-4-yl]methanone (3-methoxyphenyl)-[(6R)-6-pyrazi…

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) 1.42 2.54 -14.34 0 7 0 74 329.356 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R)-4-(4-methoxyphenyl)sulfonyl-6-pyrazin-2-yloxy-1,4-oxazepane (6R)-4-(4-methoxyphenyl)sulfonyl…

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) 1.80 0.43 -12.74 0 8 0 91 365.411 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3-fluorophenyl)-[(6R)-6-pyrazin-2-yloxy-1,4-oxazepan-4-yl]methanone (3-fluorophenyl)-[(6R)-6-pyrazin…

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) 1.53 3.31 -17.08 0 6 0 65 317.32 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R)-4-(4-fluorophenyl)sulfonyl-6-pyrazin-2-yloxy-1,4-oxazepane (6R)-4-(4-fluorophenyl)sulfonyl-…

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) 1.90 1.2 -11.3 0 7 0 82 353.375 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(6R)-6-pyrazin-2-yloxy-1,4-oxazepane-4-carbonyl]benzonitrile 4-[(6R)-6-pyrazin-2-yloxy-1,4-ox…

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) 1.15 3.63 -16.54 0 7 0 88 324.34 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5-methylisoxazol-3-yl)-[(6R)-6-pyrazin-2-yloxy-1,4-oxazepan-4-yl]methanone (5-methylisoxazol-3-yl)-[(6R)-6-…

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) 0.81 1.68 -12.46 0 8 0 91 304.306 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [5-methyl-2-(trifluoromethyl)-3-furyl]-[(6R)-6-pyrazin-2-yloxy-1,4-oxazepan-4-yl]methanone [5-methyl-2-(trifluoromethyl)-3-…

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) 1.69 3.44 -17.11 0 7 0 78 371.315 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-methoxyphenyl)-[(6R)-6-pyrazin-2-yloxy-1,4-oxazepan-4-yl]methanone (4-methoxyphenyl)-[(6R)-6-pyrazi…

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) 1.45 2.53 -15.18 0 7 0 74 329.356 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2,5-dimethylpyrazol-3-yl)-[(6R)-6-(3-pyridyloxy)-1,4-oxazepan-4-yl]methanone (2,5-dimethylpyrazol-3-yl)-[(6R)…

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) 0.73 4 -13.02 0 7 0 69 316.361 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: cyclobutyl-[(6R)-6-(3-pyridyloxy)-1,4-oxazepan-4-yl]methanone cyclobutyl-[(6R)-6-(3-pyridyloxy…

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) 1.15 4.95 -11.55 0 5 0 52 276.336 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: cyclopropyl-[(6R)-6-(3-pyridyloxy)-1,4-oxazepan-4-yl]methanone cyclopropyl-[(6R)-6-(3-pyridylox…

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) 0.98 4.47 -11.69 0 5 0 52 262.309 3 ↓

Parameters Provided:

page.format = targets
page.num = 1
catalog.name = acdiscnd
filter.purchasability = purchasable

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  WHERE c.free = 1 AND c.short_name LIKE 'acdiscnd' AND ci.sub_id_fk IN (SELECT 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  WHERE c.free = 1 AND c.purchasable IN (1,2,4,5)   )    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?catalog.name=acdiscnd&filter.purchasability=purchasable

Embed Link to Results