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Analogs

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Popular Name: 1-[(1-ethyl-1H-imidazol-2-yl)methyl]-1,4-diazepane 1-[(1-ethyl-1H-imidazol-2-yl)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) -0.15 4.25 -83.13 3 4 2 39 210.325 3 ↓
Hi High (pH 8-9.5) -0.15 3.45 -27.47 2 4 1 34 209.317 3 ↓
Hi High (pH 8-9.5) -0.15 2.95 -5.92 1 4 0 33 208.309 3 ↓

Analogs

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Popular Name: N-[3-[4-[(5-chloro-1-methyl-imidazol-2-yl)methyl]-1,4-diazepan-1-yl]-3-oxo-propyl]acetamide N-[3-[4-[(5-chloro-1-methyl-imid…

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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) -0.40 4.36 -23.84 1 7 0 70 341.843 5 ↓
Mid Mid (pH 6-8) -0.40 4.59 -44.28 2 7 1 72 342.851 5 ↓
Mid Mid (pH 6-8) -0.40 6.22 -60.7 2 7 1 72 342.851 5 ↓

Analogs

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Popular Name: 1-[4-[(5-chloro-1-methyl-imidazol-2-yl)methyl]-1,4-diazepan-1-yl]-2-[isopropyl(methyl)amino]ethanone 1-[4-[(5-chloro-1-methyl-imidazo…

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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) 0.89 7.92 -40.31 1 6 1 46 342.895 5 ↓
Hi High (pH 8-9.5) 0.89 5.68 -13.25 0 6 0 45 341.887 5 ↓
Mid Mid (pH 6-8) 0.89 9.78 -99.05 2 6 2 47 343.903 5 ↓

Analogs

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Popular Name: (2S)-2-allyloxy-1-[4-[(5-chloro-1-methyl-imidazol-2-yl)methyl]-1,4-diazepan-1-yl]propan-1-one (2S)-2-allyloxy-1-[4-[(5-chloro-…

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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 7.39 -17.22 0 6 0 51 340.855 6 ↓
Mid Mid (pH 6-8) 1.18 9.27 -53.43 1 6 1 52 341.863 6 ↓
Mid Mid (pH 6-8) 1.18 7.62 -37.82 1 6 1 52 341.863 6 ↓

Analogs

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Popular Name: (2R)-2-allyloxy-1-[4-[(5-chloro-1-methyl-imidazol-2-yl)methyl]-1,4-diazepan-1-yl]propan-1-one (2R)-2-allyloxy-1-[4-[(5-chloro-…

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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 7.37 -17.21 0 6 0 51 340.855 6 ↓
Mid Mid (pH 6-8) 1.18 9.24 -53.92 1 6 1 52 341.863 6 ↓
Mid Mid (pH 6-8) 1.18 7.6 -38.16 1 6 1 52 341.863 6 ↓

Analogs

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Popular Name: 1-[4-[(1-ethylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-2-ethylsulfonyl-ethanone 1-[4-[(1-ethylimidazol-2-yl)meth…

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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) -0.46 4.62 -31.72 0 7 0 76 342.465 6 ↓
Mid Mid (pH 6-8) -0.46 5.05 -48.62 1 7 1 77 343.473 6 ↓
Lo Low (pH 4.5-6) -0.46 6.82 -125.03 2 7 2 78 344.481 6 ↓

Analogs

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Popular Name: 1-[4-[(1-ethylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone 1-[4-[(1-ethylimidazol-2-yl)meth…

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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) 0.67 7.45 -21.67 0 6 0 51 348.369 7 ↓
Mid Mid (pH 6-8) 0.67 7.89 -39.98 1 6 1 52 349.377 7 ↓
Lo Low (pH 4.5-6) 0.67 9.64 -116.24 2 6 2 53 350.385 7 ↓

Analogs

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Popular Name: 1-[4-[(1-methylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-2-methylsulfanyl-ethanone 1-[4-[(1-methylimidazol-2-yl)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) -0.09 6.24 -17.44 0 5 0 41 282.413 4 ↓
Mid Mid (pH 6-8) -0.09 6.75 -36.57 1 5 1 43 283.421 4 ↓
Lo Low (pH 4.5-6) -0.09 8.21 -110.14 2 5 2 44 284.429 4 ↓

Analogs

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Popular Name: 1-[4-[(1-isopropylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-3-methoxy-propan-1-one 1-[4-[(1-isopropylimidazol-2-yl)…

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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) 0.38 6.28 -13.42 0 6 0 51 308.426 6 ↓
Mid Mid (pH 6-8) 0.38 6.71 -32.66 1 6 1 52 309.434 6 ↓
Lo Low (pH 4.5-6) 0.38 8.47 -108.81 2 6 2 53 310.442 6 ↓

Analogs

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Popular Name: 2-but-3-enoxy-1-[4-[(1-methylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]ethanone 2-but-3-enoxy-1-[4-[(1-methylimi…

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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) 0.29 7.49 -18.28 0 6 0 51 306.41 7 ↓
Mid Mid (pH 6-8) 0.29 7.99 -37.23 1 6 1 52 307.418 7 ↓
Lo Low (pH 4.5-6) 0.29 9.28 -50.38 1 6 1 52 307.418 7 ↓

Analogs

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Popular Name: (2S)-1-[4-[(1-methylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-2-methylsulfanyl-propan-1-one (2S)-1-[4-[(1-methylimidazol-2-y…

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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 6.52 -17.65 0 5 0 41 296.44 4 ↓
Mid Mid (pH 6-8) 0.27 6.75 -35.9 1 5 1 43 297.448 4 ↓
Lo Low (pH 4.5-6) 0.27 8.37 -51.25 1 5 1 43 297.448 4 ↓

Analogs

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Popular Name: (2R)-1-[4-[(1-methylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-2-methylsulfanyl-propan-1-one (2R)-1-[4-[(1-methylimidazol-2-y…

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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 6.58 -17.94 0 5 0 41 296.44 4 ↓
Mid Mid (pH 6-8) 0.27 6.81 -35.03 1 5 1 43 297.448 4 ↓
Lo Low (pH 4.5-6) 0.27 8.43 -49.8 1 5 1 43 297.448 4 ↓

Analogs

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Popular Name: N-[(1S)-1-[4-[(1-methylimidazol-2-yl)methyl]-1,4-diazepane-1-carbonyl]butyl]acetamide N-[(1S)-1-[4-[(1-methylimidazol-…

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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) -0.04 5.23 -14.57 1 7 0 70 335.452 6 ↓
Mid Mid (pH 6-8) -0.04 5.46 -35.86 2 7 1 72 336.46 6 ↓
Lo Low (pH 4.5-6) -0.04 7.09 -50.04 2 7 1 72 336.46 6 ↓

Analogs

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Popular Name: N-[(1R)-1-[4-[(1-methylimidazol-2-yl)methyl]-1,4-diazepane-1-carbonyl]butyl]acetamide N-[(1R)-1-[4-[(1-methylimidazol-…

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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) -0.04 5.18 -15.14 1 7 0 70 335.452 6 ↓
Mid Mid (pH 6-8) -0.04 5.41 -35.21 2 7 1 72 336.46 6 ↓
Lo Low (pH 4.5-6) -0.04 7.04 -48.56 2 7 1 72 336.46 6 ↓

Analogs

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Popular Name: 1-[4-[(1-methylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-3-methylsulfanyl-propan-1-one 1-[4-[(1-methylimidazol-2-yl)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) 0.18 7 -13.82 0 5 0 41 296.44 5 ↓
Mid Mid (pH 6-8) 0.18 7.51 -33.67 1 5 1 43 297.448 5 ↓
Lo Low (pH 4.5-6) 0.18 8.8 -46.22 1 5 1 43 297.448 5 ↓

Analogs

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Popular Name: 2,2-dimethyl-1-[4-[(1-methylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]propan-1-one 2,2-dimethyl-1-[4-[(1-methylimid…

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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) 1.09 6.24 -15.63 0 5 0 41 278.4 3 ↓
Mid Mid (pH 6-8) 1.09 6.47 -33.39 1 5 1 43 279.408 3 ↓
Lo Low (pH 4.5-6) 1.09 8.12 -47.93 1 5 1 43 279.408 3 ↓

Parameters Provided:

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