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    • 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: [5-(3-hydroxyprop-1-ynyl)-3-pyridyl]-(4-methyl-1,4-diazepan-1-yl)methanone [5-(3-hydroxyprop-1-ynyl)-3-pyri…

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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) -0.62 4.55 -45.17 2 5 1 58 274.344 1 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: [5-(4-hydroxybut-1-ynyl)-3-pyridyl]-(4-methyl-1,4-diazepan-1-yl)methanone [5-(4-hydroxybut-1-ynyl)-3-pyrid…

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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) -0.35 5.33 -43.16 2 5 1 58 288.371 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-[4-[3-(p-tolylmethyl)-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]pentan-1-one 1-[4-[3-(p-tolylmethyl)-1,2,4-th…

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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) 4.50 -2.17 -10.11 0 5 0 49 372.538 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-[4-(2,5,6-trimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]hexan-1-one 1-[4-(2,5,6-trimethylpyrimidin-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) 3.07 -0.04 -11.47 0 5 0 49 318.465 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-(5-benzyl-6-ethyl-2-methyl-pyrimidin-4-yl)-4-butylsulfonyl-1,4-diazepane 1-(5-benzyl-6-ethyl-2-methyl-pyr…

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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) 4.20 -3.42 -11.48 0 6 0 66 430.618 8 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (E)-3-[5-(4-methyl-1,4-diazepane-1-carbonyl)-3-pyridyl]prop-2-enoic (E)-3-[5-(4-methyl-1,4-diazepane…

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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 7.58 -73.04 1 6 0 78 289.335 3 ↓

    Analogs

    25081754
    25081754
    37037973
    37037973
    37038012
    37038012
    37038393
    37038393
    37038752
    37038752

    Draw Identity 99% 90% 80% 70%

    Popular Name: (4-methoxyphenyl)-(4-methyl-1,4-diazepan-1-yl)-methanone (4-methoxyphenyl)-(4-methyl-1,4-…

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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) 1.12 1.49 -42.3 1 4 1 34 249.334 2 ↓

    Analogs

    37979910
    37979910
    43402709
    43402709
    43403044
    43403044
    43403212
    43403212
    43403276
    43403276

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-(4-methyl-1,4-diazepan-1-yl)-2-phenylsulfanyl-ethanone 1-(4-methyl-1,4-diazepan-1-yl)-2…

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    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 1.88 9.08 -44.15 1 3 1 25 265.402 3 ↓

    Analogs

    12418880
    12418880
    37038344
    37038344
    37038345
    37038345

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-(4-methyl-1,4-diazepan-1-yl)-2-phenyl-butan-1-one 1-(4-methyl-1,4-diazepan-1-yl)-2…

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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) 2.77 2.13 -45.6 1 3 1 24 261.389 3 ↓

    Analogs

    12418880
    12418880
    37038344
    37038344
    37038345
    37038345

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-(4-methyl-1,4-diazepan-1-yl)-2-phenyl-butan-1-one 1-(4-methyl-1,4-diazepan-1-yl)-2…

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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) 2.77 2.08 -47.76 1 3 1 24 261.389 3 ↓

    Analogs

    36800884
    36800884

    Draw Identity 99% 90% 80% 70%


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    Popular Name:

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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) 2.24 6.92 -46.75 1 3 1 25 259.782 1 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: [5-(3-aminoprop-1-ynyl)-3-pyridyl]-(4-methyl-1,4-diazepan-1-yl)methanone [5-(3-aminoprop-1-ynyl)-3-pyridy…

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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 5.26 -99.78 4 5 2 65 274.368 1 ↓
    Mid Mid (pH 6-8) -1.18 4.85 -42.97 3 5 1 64 273.36 1 ↓

    Analogs

    22143780
    22143780

    Draw Identity 99% 90% 80% 70%


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    Popular Name:

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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) 2.89 1.93 -42.23 1 3 1 24 305.486 1 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%


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    Popular Name:

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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) 0.88 7.14 -41.14 1 3 1 25 239.364 1 ↓

    Analogs

    41391305
    41391305

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-(2,4-difluorophenoxy)-1-(4-methyl-1,4-diazepan-1-yl)-ethanone 2-(2,4-difluorophenoxy)-1-(4-met…

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    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 1.76 8.62 -50.13 1 4 1 34 285.314 3 ↓

    Analogs

    37037734
    37037734
    37037960
    37037960
    37038329
    37038329
    673421
    673421

    Draw Identity 99% 90% 80% 70%


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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) 2.77 2.61 -40 1 3 1 24 275.416 2 ↓

    Analogs

    5944189
    5944189

    Draw Identity 99% 90% 80% 70%


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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) 1.72 8.03 -41.57 1 3 1 25 253.753 1 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-methyl-2-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]ethanamine N-methyl-2-[(4-methyl-1,4-diazep…

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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) -0.34 1.89 -95.71 3 5 2 58 237.369 4 ↓
    Hi High (pH 8-9.5) -0.34 -0.21 -49.88 2 5 1 57 236.361 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 5-(4-methyl-1,4-diazepan-1-yl)-1,3,4-thiadiazole-2-thiol 5-(4-methyl-1,4-diazepan-1-yl)-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) 1.44 6 -65.04 1 4 0 33 230.362 1 ↓
    Hi High (pH 8-9.5) 1.44 4.01 -42.75 0 4 -1 32 229.354 1 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-(4-methyl-3-nitro-phenyl)-1,4-diazepane 1-(4-methyl-3-nitro-phenyl)-1,4-…

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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) 1.94 7.03 -51.46 2 5 1 66 236.295 2 ↓
    Hi High (pH 8-9.5) 1.94 5.73 -7.12 1 5 0 61 235.287 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-[4-(4-methyl-3-nitro-phenyl)-1,4-diazepan-1-yl]acetic 2-[4-(4-methyl-3-nitro-phenyl)-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) 0.87 9.86 -40.8 1 7 0 94 293.323 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-[[5-(4-methyl-1,4-diazepan-1-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic 2-[[5-(4-methyl-1,4-diazepan-1-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) 0.89 7.35 -72.44 1 6 0 74 288.398 4 ↓
    Hi High (pH 8-9.5) 0.89 5.35 -45.43 0 6 -1 72 287.39 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-methyl-5-(4-methyl-1,4-diazepan-1-yl)aniline 2-methyl-5-(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) 2.06 6.53 -36.42 3 3 1 34 220.34 1 ↓
    Hi High (pH 8-9.5) 2.06 4.52 -3.68 2 3 0 32 219.332 1 ↓

    Analogs

    15021150
    15021150

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-[(5-bromo-3-pyridyl)sulfonyl]-1,4-diazepane 1-[(5-bromo-3-pyridyl)sulfonyl]-…

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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 1.53 -48.71 2 5 1 67 321.22 2 ↓

    Analogs

    3310193
    3310193

    Draw Identity 99% 90% 80% 70%

    Popular Name: 8-[[4-(p-tolylmethyl)-1,4-diazepan-1-yl]carbonyl]-2-thia-5-azabicyclo[4.4.0]deca-7,9,11-trien-4-one 8-[[4-(p-tolylmethyl)-1,4-diazep…

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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) 2.32 -0.83 -51.79 2 5 1 53 396.536 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-[4-(3-amino-4-methyl-phenyl)-1,4-diazepan-1-yl]ethanone 1-[4-(3-amino-4-methyl-phenyl)-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) 1.42 5.56 -9.18 2 4 0 50 247.342 1 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-[4-(5-bromothiophene-2-carbonyl)-1,4-diazepan-1-yl]acetamide 2-[4-(5-bromothiophene-2-carbony…

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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) 1.10 3.76 -48.92 3 5 1 68 347.258 3 ↓
    Hi High (pH 8-9.5) 1.10 2.08 -11.89 2 5 0 67 346.25 3 ↓

    Analogs

    43461557
    43461557
    43461625
    43461625

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-[3-(trifluoromethoxy)phenyl]-1,4-diazepane 1-[3-(trifluoromethoxy)phenyl]-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) 2.55 5.46 -44.37 2 3 1 29 261.267 3 ↓
    Hi High (pH 8-9.5) 2.55 4.18 -3.41 1 3 0 24 260.259 3 ↓

    Analogs

    42690531
    42690531

    Draw Identity 99% 90% 80% 70%

    Popular Name: [5-(3-hydroxyprop-1-ynyl)-2-thienyl]-(4-methyl-1,4-diazepan-1-yl)methanone [5-(3-hydroxyprop-1-ynyl)-2-thie…

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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) 1.24 5.31 -47.35 2 4 1 45 279.385 1 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: [5-(4-hydroxybut-1-ynyl)-2-thienyl]-(4-methyl-1,4-diazepan-1-yl)methanone [5-(4-hydroxybut-1-ynyl)-2-thien…

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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) 1.51 6.08 -47.87 2 4 1 45 293.412 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4-[5-[[(1S,2R)-2-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]pentyl]-N-[4-fluoro-3-(trifluorometh 4-[5-[[(1S,2R)-2-(3,4-dichloroph…

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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) 6.48 15.78 -59.87 3 6 1 66 604.496 10 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4-[5-[[(1S,2S)-2-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]pentyl]-N-[4-fluoro-3-(trifluorometh 4-[5-[[(1S,2S)-2-(3,4-dichloroph…

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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) 6.48 15.87 -59.73 3 6 1 66 604.496 10 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4-[5-[[(1R,2R)-2-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]pentyl]-N-[4-fluoro-3-(trifluorometh 4-[5-[[(1R,2R)-2-(3,4-dichloroph…

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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) 6.48 15.87 -59.76 3 6 1 66 604.496 10 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4-[5-[[(1R,2S)-2-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]pentyl]-N-[4-fluoro-3-(trifluorometh 4-[5-[[(1R,2S)-2-(3,4-dichloroph…

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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) 6.48 15.78 -59.94 3 6 1 66 604.496 10 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]-N-(3,4-difluorophenyl)-1,4-diazepane-1-c 4-[5-[[(E)-3-(3,4-dichlorophenyl…

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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) 5.89 14.1 -60.17 3 6 1 66 540.462 9 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]-N-(2,6-dichloro-4-pyridyl)-1,4-diazepane 4-[5-[[(E)-3-(3,4-dichlorophenyl…

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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) 6.39 13.05 -62.63 3 7 1 79 574.36 9 ↓

    Analogs

    21958385
    21958385
    22610930
    22610930
    49037603
    49037603

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1H-1,4-diazepine, 1,4-bis(3,5-dichlorobenzoyl)hexahydro- 1H-1,4-diazepine, 1,4-bis(3,5-di…

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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) 4.20 -0.16 -15.51 0 4 0 40 446.161 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-(4-acetyl-1,4-diazepane-1-carbonyl)-2-propyl-pentanenitrile 2-(4-acetyl-1,4-diazepane-1-carb…

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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) 1.92 7.08 -10.49 0 5 0 64 293.411 5 ↓

    Analogs

    37038011
    37038011
    20496051
    20496051
    37038801
    37038801
    37038800
    37038800

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2S)-2-(4-acetyl-1,4-diazepane-1-carbonyl)butanenitrile (2S)-2-(4-acetyl-1,4-diazepane-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) 0.22 5.23 -14.74 0 5 0 64 237.303 2 ↓

    Analogs

    37038011
    37038011
    20496051
    20496051
    37038801
    37038801
    37038800
    37038800

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2R)-2-(4-acetyl-1,4-diazepane-1-carbonyl)butanenitrile (2R)-2-(4-acetyl-1,4-diazepane-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) 0.22 5.33 -15.1 0 5 0 64 237.303 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2S)-2-(4-acetyl-1,4-diazepane-1-carbonyl)pentanenitrile (2S)-2-(4-acetyl-1,4-diazepane-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) 0.78 6.05 -14.88 0 5 0 64 251.33 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2R)-2-(4-acetyl-1,4-diazepane-1-carbonyl)pentanenitrile (2R)-2-(4-acetyl-1,4-diazepane-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) 0.78 6.16 -15.29 0 5 0 64 251.33 3 ↓

    Analogs

    49752241
    49752241
    37038767
    37038767
    37038766
    37038766
    37038797
    37038797
    37038796
    37038796

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2S)-2-(4-acetyl-1,4-diazepane-1-carbonyl)-3-methyl-butanenitrile (2S)-2-(4-acetyl-1,4-diazepane-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) 1.22 5.78 -13.96 0 5 0 64 251.33 2 ↓

    Analogs

    49752241
    49752241
    37038767
    37038767
    37038766
    37038766
    37038797
    37038797
    37038796
    37038796

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2R)-2-(4-acetyl-1,4-diazepane-1-carbonyl)-3-methyl-butanenitrile (2R)-2-(4-acetyl-1,4-diazepane-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) 1.22 5.89 -14.31 0 5 0 64 251.33 2 ↓

    Analogs

    20246533
    20246533

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2S)-3-(4-acetyl-1,4-diazepan-1-yl)-2-methyl-3-oxo-propanenitrile (2S)-3-(4-acetyl-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) -0.28 4.86 -16 0 5 0 64 223.276 1 ↓

    Analogs

    20246533
    20246533

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2R)-3-(4-acetyl-1,4-diazepan-1-yl)-2-methyl-3-oxo-propanenitrile (2R)-3-(4-acetyl-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) -0.28 4.74 -16.85 0 5 0 64 223.276 1 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-ethyl-N-(m-tolyl)-1,4-diazepane-1-sulfonamide N-ethyl-N-(m-tolyl)-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) 1.79 4.41 -49.89 2 5 1 57 298.432 4 ↓
    Hi High (pH 8-9.5) 1.79 3.2 -9.26 1 5 0 53 297.424 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-isopropyl-2-[4-(3-methyl-5-nitro-imidazol-4-yl)-1,4-diazepan-1-yl]acetamide N-isopropyl-2-[4-(3-methyl-5-nit…

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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) 0.75 8.15 -62.9 2 9 1 100 325.393 5 ↓
    Hi High (pH 8-9.5) 0.75 5.9 -25.39 1 9 0 99 324.385 5 ↓
    Lo Low (pH 4.5-6) 0.75 8.61 -105.59 3 9 2 102 326.401 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-isopropyl-2-[4-[2-(4-pyridyl)quinazolin-4-yl]-1,4-diazepan-1-yl]acetamide N-isopropyl-2-[4-[2-(4-pyridyl)q…

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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) 3.03 9.32 -49.31 2 7 1 75 405.526 5 ↓
    Hi High (pH 8-9.5) 3.03 7.35 -13.37 1 7 0 74 404.518 5 ↓
    Lo Low (pH 4.5-6) 3.03 9.65 -90.67 3 7 2 77 406.534 5 ↓

    Analogs

    26082279
    26082279
    26082383
    26082383

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-isopropyl-2-[4-(3-nitro-4-oxo-pyrido[1,2-a]pyrimidin-2-yl)-1,4-diazepan-1-yl]acetamide N-isopropyl-2-[4-(3-nitro-4-oxo-…

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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) 1.61 10.07 -57.62 2 10 1 117 389.436 5 ↓
    Hi High (pH 8-9.5) 1.61 8.15 -27.18 1 10 0 116 388.428 5 ↓

    Parameters Provided:

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    //zinc12.docking.org/results/combination?ring.id=1868&filter.purchasability=annotated

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