UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (7R)-1-[(2-methoxyphenyl)methyl]-7-methyl-1,4-diazepane (7R)-1-[(2-methoxyphenyl)methyl]…

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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) 1.65 5.01 -26.31 2 3 1 26 235.351 3 ↓
Lo Low (pH 4.5-6) 1.65 4.09 -36.32 2 3 1 29 235.351 3 ↓
Lo Low (pH 4.5-6) 1.65 6.27 -105.21 3 3 2 30 236.359 3 ↓

Analogs

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Popular Name: (7S)-1-[(2-methoxyphenyl)methyl]-7-methyl-1,4-diazepane (7S)-1-[(2-methoxyphenyl)methyl]…

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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) 1.65 4.81 -29.1 2 3 1 26 235.351 3 ↓
Lo Low (pH 4.5-6) 1.65 6.19 -105.83 3 3 2 30 236.359 3 ↓
Lo Low (pH 4.5-6) 1.65 4.15 -36.67 2 3 1 29 235.351 3 ↓

Analogs

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Popular Name: (7R)-1-[(4-methoxyphenyl)methyl]-7-methyl-1,4-diazepane (7R)-1-[(4-methoxyphenyl)methyl]…

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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) 1.70 4.81 -32.06 2 3 1 26 235.351 3 ↓
Lo Low (pH 4.5-6) 1.70 6.08 -113.21 3 3 2 30 236.359 3 ↓
Lo Low (pH 4.5-6) 1.70 4.06 -38.53 2 3 1 29 235.351 3 ↓

Analogs

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Popular Name: (7S)-1-[(4-methoxyphenyl)methyl]-7-methyl-1,4-diazepane (7S)-1-[(4-methoxyphenyl)methyl]…

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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) 1.70 4.69 -34.63 2 3 1 26 235.351 3 ↓
Lo Low (pH 4.5-6) 1.70 6.08 -112.71 3 3 2 30 236.359 3 ↓
Lo Low (pH 4.5-6) 1.70 4.06 -38.12 2 3 1 29 235.351 3 ↓

Analogs

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Popular Name: (6R)-1-[(2-chlorophenyl)methyl]-6-methyl-1,4-diazepane (6R)-1-[(2-chlorophenyl)methyl]-…

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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) 2.41 6.43 -29.21 2 2 1 16 239.77 2 ↓
Lo Low (pH 4.5-6) 2.41 5.33 -34.1 2 2 1 20 239.77 2 ↓
Lo Low (pH 4.5-6) 2.41 7.64 -105.22 3 2 2 21 240.778 2 ↓

Analogs

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Popular Name: (6S)-1-[(2-chlorophenyl)methyl]-6-methyl-1,4-diazepane (6S)-1-[(2-chlorophenyl)methyl]-…

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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) 2.41 6.03 -30.41 2 2 1 16 239.77 2 ↓
Lo Low (pH 4.5-6) 2.41 7.38 -108.07 3 2 2 21 240.778 2 ↓
Lo Low (pH 4.5-6) 2.41 5.63 -37.72 2 2 1 20 239.77 2 ↓

Analogs

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Popular Name: (6R)-1-[(4-chlorophenyl)methyl]-6-methyl-1,4-diazepane (6R)-1-[(4-chlorophenyl)methyl]-…

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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) 2.46 6.47 -35.21 2 2 1 16 239.77 2 ↓
Lo Low (pH 4.5-6) 2.46 7.67 -115.67 3 2 2 21 240.778 2 ↓
Lo Low (pH 4.5-6) 2.46 5.39 -36.09 2 2 1 20 239.77 2 ↓

Analogs

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Popular Name: (6S)-1-[(4-chlorophenyl)methyl]-6-methyl-1,4-diazepane (6S)-1-[(4-chlorophenyl)methyl]-…

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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) 2.46 6.34 -37.23 2 2 1 16 239.77 2 ↓
Lo Low (pH 4.5-6) 2.46 5.87 -37.91 2 2 1 20 239.77 2 ↓
Lo Low (pH 4.5-6) 2.46 7.68 -115.3 3 2 2 21 240.778 2 ↓

Analogs

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Popular Name: (2S)-2-(4-methyl-1,4-diazepan-1-yl)-2-(4-propoxyphenyl)ethanamine (2S)-2-(4-methyl-1,4-diazepan-1-…

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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) 1.83 6.94 -98.58 4 4 2 45 293.455 6 ↓
Mid Mid (pH 6-8) 1.83 4.04 -48.11 3 4 1 43 292.447 6 ↓

Analogs

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Popular Name: (2R)-2-(4-methyl-1,4-diazepan-1-yl)-2-(4-propoxyphenyl)ethanamine (2R)-2-(4-methyl-1,4-diazepan-1-…

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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) 1.83 6.35 -114.75 4 4 2 45 293.455 6 ↓
Mid Mid (pH 6-8) 1.83 4.18 -45.69 3 4 1 43 292.447 6 ↓

Analogs

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Popular Name: (2S)-2-(1,4-diazepan-1-yl)-2-(4-propoxyphenyl)acetonitrile (2S)-2-(1,4-diazepan-1-yl)-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) 2.21 6.02 -44.83 2 4 1 53 274.388 5 ↓
Hi High (pH 8-9.5) 2.21 4.66 -5.99 1 4 0 48 273.38 5 ↓

Analogs

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Popular Name: (2R)-2-(1,4-diazepan-1-yl)-2-(4-propoxyphenyl)acetonitrile (2R)-2-(1,4-diazepan-1-yl)-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) 2.21 5.89 -46.48 2 4 1 53 274.388 5 ↓
Hi High (pH 8-9.5) 2.21 4.77 -6.17 1 4 0 48 273.38 5 ↓

Analogs

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Popular Name: (2S)-2-(1,4-diazepan-1-yl)-2-(4-propoxyphenyl)acetic (2S)-2-(1,4-diazepan-1-yl)-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) 1.67 7 -26.94 2 5 0 66 292.379 6 ↓
Lo Low (pH 4.5-6) 1.67 6.57 -57.7 2 5 0 69 292.379 6 ↓
Lo Low (pH 4.5-6) 1.67 8.22 -82.58 3 5 1 70 293.387 6 ↓

Analogs

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Popular Name: (2R)-2-(1,4-diazepan-1-yl)-2-(4-propoxyphenyl)acetic (2R)-2-(1,4-diazepan-1-yl)-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) 1.67 6.95 -27.92 2 5 0 66 292.379 6 ↓
Lo Low (pH 4.5-6) 1.67 6.41 -62.12 2 5 0 69 292.379 6 ↓
Lo Low (pH 4.5-6) 1.67 8.25 -88.95 3 5 1 70 293.387 6 ↓

Analogs

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Popular Name: (2S)-2-(1,4-diazepan-1-yl)-2-(4-propoxyphenyl)ethanol (2S)-2-(1,4-diazepan-1-yl)-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) 1.79 3.77 -32.1 3 4 1 46 279.404 6 ↓
Lo Low (pH 4.5-6) 1.79 3.21 -40.12 3 4 1 49 279.404 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(1,4-diazepan-1-yl)-2-(4-propoxyphenyl)ethanol (2R)-2-(1,4-diazepan-1-yl)-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) 1.79 3.78 -31.39 3 4 1 46 279.404 6 ↓
Lo Low (pH 4.5-6) 1.79 3.17 -38.76 3 4 1 49 279.404 6 ↓

Analogs

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Popular Name: (2S)-2-(4-methyl-1,4-diazepan-1-yl)-2-(3-propoxyphenyl)ethanamine (2S)-2-(4-methyl-1,4-diazepan-1-…

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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) 1.80 6.93 -98.46 4 4 2 45 293.455 6 ↓
Mid Mid (pH 6-8) 1.80 4.04 -46.07 3 4 1 43 292.447 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(4-methyl-1,4-diazepan-1-yl)-2-(3-propoxyphenyl)ethanamine (2R)-2-(4-methyl-1,4-diazepan-1-…

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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) 1.80 6.81 -100.34 4 4 2 45 293.455 6 ↓
Mid Mid (pH 6-8) 1.80 3.53 -47.03 3 4 1 43 292.447 6 ↓

Analogs

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Popular Name: (2S)-2-(1,4-diazepan-1-yl)-2-(3-propoxyphenyl)acetonitrile (2S)-2-(1,4-diazepan-1-yl)-2-(3-…

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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) 2.19 6.01 -44.55 2 4 1 53 274.388 5 ↓
Hi High (pH 8-9.5) 2.19 4.65 -6.78 1 4 0 48 273.38 5 ↓

Analogs

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Popular Name: (2R)-2-(1,4-diazepan-1-yl)-2-(3-propoxyphenyl)acetonitrile (2R)-2-(1,4-diazepan-1-yl)-2-(3-…

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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) 2.19 6.15 -45.45 2 4 1 53 274.388 5 ↓
Hi High (pH 8-9.5) 2.19 4.86 -5.28 1 4 0 48 273.38 5 ↓

Analogs

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Popular Name: (2S)-2-(1,4-diazepan-1-yl)-2-(3-propoxyphenyl)acetamide (2S)-2-(1,4-diazepan-1-yl)-2-(3-…

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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) 1.13 2.69 -43.09 4 5 1 72 292.403 6 ↓
Hi High (pH 8-9.5) 1.13 1.49 -7.3 3 5 0 68 291.395 6 ↓

Analogs

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Popular Name: (2R)-2-(1,4-diazepan-1-yl)-2-(3-propoxyphenyl)acetamide (2R)-2-(1,4-diazepan-1-yl)-2-(3-…

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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) 1.13 2.43 -40.28 4 5 1 72 292.403 6 ↓
Hi High (pH 8-9.5) 1.13 1.34 -6.85 3 5 0 68 291.395 6 ↓

Analogs

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Popular Name: (2S)-2-(1,4-diazepan-1-yl)-2-(3-propoxyphenyl)acetic (2S)-2-(1,4-diazepan-1-yl)-2-(3-…

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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) 1.65 7.04 -28.81 2 5 0 66 292.379 6 ↓
Lo Low (pH 4.5-6) 1.65 8.32 -87.58 3 5 1 70 293.387 6 ↓
Lo Low (pH 4.5-6) 1.65 6.6 -65.32 2 5 0 69 292.379 6 ↓

Analogs

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Popular Name: (2R)-2-(1,4-diazepan-1-yl)-2-(3-propoxyphenyl)acetic (2R)-2-(1,4-diazepan-1-yl)-2-(3-…

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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) 1.65 6.94 -28.85 2 5 0 66 292.379 6 ↓
Lo Low (pH 4.5-6) 1.65 8.19 -89.53 3 5 1 70 293.387 6 ↓
Lo Low (pH 4.5-6) 1.65 6.41 -63.92 2 5 0 69 292.379 6 ↓

Analogs

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Popular Name: (2S)-2-(1,4-diazepan-1-yl)-2-(3-propoxyphenyl)ethanol (2S)-2-(1,4-diazepan-1-yl)-2-(3-…

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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) 1.77 3.76 -30.71 3 4 1 46 279.404 6 ↓
Lo Low (pH 4.5-6) 1.77 3.2 -40.16 3 4 1 49 279.404 6 ↓

Analogs

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Popular Name: (2R)-2-(1,4-diazepan-1-yl)-2-(3-propoxyphenyl)ethanol (2R)-2-(1,4-diazepan-1-yl)-2-(3-…

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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) 1.77 3.87 -32.91 3 4 1 46 279.404 6 ↓
Lo Low (pH 4.5-6) 1.77 3.4 -40.6 3 4 1 49 279.404 6 ↓

Analogs

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Popular Name: 2-[ethyl(methyl)amino]-1-[(3R)-4-[(4-fluorophenyl)methyl]-3-isopropyl-1,4-diazepan-1-yl]ethanone 2-[ethyl(methyl)amino]-1-[(3R)-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) 2.90 11.81 -95.5 2 4 2 29 351.51 6 ↓
Hi High (pH 8-9.5) 2.90 7.32 -8.86 0 4 0 27 349.494 6 ↓
Mid Mid (pH 6-8) 2.90 9.59 -36.05 1 4 1 28 350.502 6 ↓

Analogs

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Popular Name: 3-[4-[(2,4,6-trimethylphenyl)methyl]-1,4-diazepan-1-yl]propan-1-amine 3-[4-[(2,4,6-trimethylphenyl)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) 2.18 5 -43.07 3 3 1 34 290.475 5 ↓
Mid Mid (pH 6-8) 2.18 7.09 -89.29 4 3 2 35 291.483 5 ↓
Lo Low (pH 4.5-6) 2.18 7.06 -106.33 4 3 2 35 291.483 5 ↓

Analogs

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Popular Name: 2-[4-[(2,4,6-trimethylphenyl)methyl]-1,4-diazepan-1-yl]ethanamine 2-[4-[(2,4,6-trimethylphenyl)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) 1.91 6.31 -93.76 4 3 2 35 277.456 4 ↓
Hi High (pH 8-9.5) 1.91 5.92 -33.18 3 3 1 34 276.448 4 ↓

Analogs

11839557
11839557

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Popular Name: 1-[4-[[4-[(2S)-2-hydroxy-3-(isopropyl-methyl-amino)propoxy]-3-methoxy-phenyl]methyl]-1,4-diazepan-1- 1-[4-[[4-[(2S)-2-hydroxy-3-(isop…

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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) 0.97 0.44 -92.95 3 7 2 68 409.571 9 ↓

Analogs

11839555
11839555

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Popular Name: 1-[4-[[4-[(2R)-2-hydroxy-3-(isopropyl-methyl-amino)propoxy]-3-methoxy-phenyl]methyl]-1,4-diazepan-1- 1-[4-[[4-[(2R)-2-hydroxy-3-(isop…

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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) 0.97 0.45 -96.6 3 7 2 68 409.571 9 ↓

Analogs

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Popular Name: 1-(4-benzyl-1,4-diazepan-1-yl)ethan-1-one 1-(4-benzyl-1,4-diazepan-1-yl)et…

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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) 1.26 8.31 -41.51 1 3 1 25 233.335 2 ↓
Hi High (pH 8-9.5) 1.26 6.43 -9.08 0 3 0 24 232.327 2 ↓

Analogs

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Popular Name: 1-[(3R)-4-[(4-fluorophenyl)methyl]-3-isopropyl-1,4-diazepan-1-yl]-3-methoxy-propan-1-one 1-[(3R)-4-[(4-fluorophenyl)methy…

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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) 2.75 9.54 -44.21 1 4 1 34 337.459 6 ↓
Hi High (pH 8-9.5) 2.75 7.31 -8.5 0 4 0 33 336.451 6 ↓

Analogs

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Popular Name: 1-[(3S)-4-[(4-fluorophenyl)methyl]-3-isopropyl-1,4-diazepan-1-yl]-3-methoxy-propan-1-one 1-[(3S)-4-[(4-fluorophenyl)methy…

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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) 2.75 9.55 -44.27 1 4 1 34 337.459 6 ↓
Hi High (pH 8-9.5) 2.75 7.31 -8.53 0 4 0 33 336.451 6 ↓

Analogs

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Popular Name: (7R)-1-[(3,4-dimethoxyphenyl)methyl]-7-methyl-1,4-diazepane (7R)-1-[(3,4-dimethoxyphenyl)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) 1.28 4.72 -35.8 2 4 1 35 265.377 4 ↓
Lo Low (pH 4.5-6) 1.28 5.99 -118.02 3 4 2 40 266.385 4 ↓
Lo Low (pH 4.5-6) 1.28 3.96 -41.46 2 4 1 38 265.377 4 ↓

Analogs

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Popular Name: (7S)-1-[(3,4-dimethoxyphenyl)methyl]-7-methyl-1,4-diazepane (7S)-1-[(3,4-dimethoxyphenyl)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) 1.28 4.59 -38.84 2 4 1 35 265.377 4 ↓
Lo Low (pH 4.5-6) 1.28 5.98 -118.32 3 4 2 40 266.385 4 ↓
Lo Low (pH 4.5-6) 1.28 3.96 -41.8 2 4 1 38 265.377 4 ↓

Analogs

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Popular Name: 1-[[4-(2-methoxyethoxy)phenyl]methyl]-1,4-diazepane 1-[[4-(2-methoxyethoxy)phenyl]me…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.25 4.7 -35.66 2 4 1 35 265.377 6 ↓
Lo Low (pH 4.5-6) 1.25 5.96 -117.49 3 4 2 40 266.385 6 ↓
Lo Low (pH 4.5-6) 1.25 3.87 -40.44 2 4 1 38 265.377 6 ↓

Analogs

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Popular Name: 1-[(3-fluoro-4-isopropoxy-phenyl)methyl]-1,4-diazepane 1-[(3-fluoro-4-isopropoxy-phenyl…

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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) 2.19 6.13 -38.85 2 3 1 26 267.368 4 ↓
Lo Low (pH 4.5-6) 2.19 7.38 -122.3 3 3 2 30 268.376 4 ↓
Lo Low (pH 4.5-6) 2.19 5.3 -41.98 2 3 1 29 267.368 4 ↓

Analogs

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Popular Name: methyl methyl

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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) 1.48 5.85 -41.06 2 4 1 43 249.334 4 ↓
Lo Low (pH 4.5-6) 1.48 4.71 -43.43 2 4 1 46 249.334 4 ↓

Analogs

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Popular Name: (2S)-2-(1,4-diazepan-1-yl)-2-(3-fluoro-4-methoxy-phenyl)ethanol (2S)-2-(1,4-diazepan-1-yl)-2-(3-…

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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) 1.01 2.12 -36.92 3 4 1 46 269.34 4 ↓
Lo Low (pH 4.5-6) 1.01 1.56 -43.09 3 4 1 49 269.34 4 ↓

Analogs

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Popular Name: (2R)-2-(1,4-diazepan-1-yl)-2-(3-fluoro-4-methoxy-phenyl)ethanol (2R)-2-(1,4-diazepan-1-yl)-2-(3-…

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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) 1.01 2.13 -36.23 3 4 1 46 269.34 4 ↓
Lo Low (pH 4.5-6) 1.01 1.51 -42.39 3 4 1 49 269.34 4 ↓

Analogs

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Popular Name: 1-[(5-chloro-4-methoxy-2-methyl-phenyl)methyl]-1,4-diazepane 1-[(5-chloro-4-methoxy-2-methyl-…

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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) 2.35 5.86 -39.67 2 3 1 26 269.796 3 ↓
Lo Low (pH 4.5-6) 2.35 7.12 -120.03 3 3 2 30 270.804 3 ↓
Lo Low (pH 4.5-6) 2.35 5.15 -41.84 2 3 1 29 269.796 3 ↓

Analogs

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Popular Name: N-[(1R)-2-(4-benzyl-1,4-diazepan-1-yl)-1-methyl-2-oxo-ethyl]acetamide N-[(1R)-2-(4-benzyl-1,4-diazepan…

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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) 0.70 7.25 -44.11 2 5 1 54 304.414 4 ↓
Hi High (pH 8-9.5) 0.70 5.38 -9.94 1 5 0 53 303.406 4 ↓

Analogs

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Popular Name: N-[(1S)-2-(4-benzyl-1,4-diazepan-1-yl)-1-methyl-2-oxo-ethyl]acetamide N-[(1S)-2-(4-benzyl-1,4-diazepan…

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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) 0.70 7.26 -45.45 2 5 1 54 304.414 4 ↓
Hi High (pH 8-9.5) 0.70 5.38 -9.38 1 5 0 53 303.406 4 ↓

Analogs

31766302
31766302

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Popular Name: N-[2-(4-benzyl-1,4-diazepan-1-yl)-2-oxo-ethyl]-2,2-dimethyl-propanamide N-[2-(4-benzyl-1,4-diazepan-1-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) 2.36 8.84 -43.81 2 5 1 54 332.468 5 ↓
Hi High (pH 8-9.5) 2.36 6.46 -9.93 1 5 0 53 331.46 5 ↓

Analogs

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Popular Name: 3-[(4-acetyl-1,4-diazepan-1-yl)methyl]-4-fluoro-benzonitrile 3-[(4-acetyl-1,4-diazepan-1-yl)m…

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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) 1.11 7.02 -11.24 0 4 0 47 275.327 2 ↓

Analogs

37979101
37979101
34938268
34938268

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Popular Name: 3-[4-[(5-chloro-2-methoxy-phenyl)methyl]-1,4-diazepan-1-yl]propan-1-amine 3-[4-[(5-chloro-2-methoxy-phenyl…

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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) 1.64 3.75 -43.6 3 4 1 43 312.865 6 ↓
Lo Low (pH 4.5-6) 1.64 7.62 -195.79 5 4 3 46 314.881 6 ↓
Lo Low (pH 4.5-6) 1.64 5.52 -107.1 4 4 2 45 313.873 6 ↓

Analogs

37979101
37979101
34938268
34938268

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Popular Name: 2-[4-[(5-chloro-2-methoxy-phenyl)methyl]-1,4-diazepan-1-yl]ethanamine 2-[4-[(5-chloro-2-methoxy-phenyl…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.37 5.01 -91.16 4 4 2 45 299.846 5 ↓
Hi High (pH 8-9.5) 1.37 4.62 -32.55 3 4 1 43 298.838 5 ↓

Analogs

44124993
44124993

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Popular Name: 1-[(2-ethoxyphenyl)methyl]-1,4-diazepane 1-[(2-ethoxyphenyl)methyl]-1,4-d…

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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) 1.69 5.66 -27.63 2 3 1 26 235.351 4 ↓
Lo Low (pH 4.5-6) 1.69 4.67 -36.61 2 3 1 29 235.351 4 ↓

Analogs

45663538
45663538

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Popular Name: 3-bromo-2-[(4-methyl-1,4-diazepan-1-yl)methyl]aniline 3-bromo-2-[(4-methyl-1,4-diazepa…

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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) 2.10 5.07 -28.51 3 3 1 34 299.236 2 ↓

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