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    Analogs

    37802567
    37802567
    37829245
    37829245
    37829246
    37829246

    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) 1.18 -3.42 -17.66 0 5 0 57 296.392 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    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) 0.66 3.89 -14.37 2 6 0 76 291.351 5 ↓
    Lo Low (pH 4.5-6) 0.66 6.02 -52.85 3 6 1 77 292.359 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-(2-aminophenyl)-1-(4-methylsulfonylpiperazin-1-yl)ethanone 2-(2-aminophenyl)-1-(4-methylsul…

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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) 0.17 1.86 -18.12 2 6 0 84 297.38 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    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) 0.64 4.13 -12.6 2 6 0 76 277.324 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4-[2-(2-aminophenyl)acetyl]piperazine-1-sulfonamide 4-[2-(2-aminophenyl)acetyl]piper…

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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) -0.45 -0.74 -16.69 4 7 0 110 298.368 3 ↓
    Hi High (pH 8-9.5) -0.45 -0.25 -42.98 3 7 -1 107 297.36 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-(4-methylsulfonylpiperazin-1-yl)-2-(3,4,5-trimethoxyphenyl)ethanone 1-(4-methylsulfonylpiperazin-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) 0.36 3.05 -23.01 0 8 0 85 372.443 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2R)-2-amino-1-(4-methylpiperazin-1-yl)-2-phenyl-propan-1-one (2R)-2-amino-1-(4-methylpiperazi…

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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) 0.99 2.25 -7.72 2 4 0 50 247.342 2 ↓
    Mid Mid (pH 6-8) 0.99 2.49 -45.74 3 4 1 51 248.35 2 ↓
    Mid Mid (pH 6-8) 0.99 4.62 -42.39 3 4 1 51 248.35 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2S)-2-amino-1-(4-methylpiperazin-1-yl)-2-phenyl-propan-1-one (2S)-2-amino-1-(4-methylpiperazi…

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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) 0.99 2.3 -5.99 2 4 0 50 247.342 2 ↓
    Mid Mid (pH 6-8) 0.99 2.51 -44.76 3 4 1 51 248.35 2 ↓
    Mid Mid (pH 6-8) 0.99 4.66 -42.4 3 4 1 51 248.35 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2R)-2-amino-1-(4-ethylpiperazin-1-yl)-2-phenyl-propan-1-one (2R)-2-amino-1-(4-ethylpiperazin…

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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 3.04 -7.57 2 4 0 50 261.369 3 ↓
    Mid Mid (pH 6-8) 1.37 3.29 -46 3 4 1 51 262.377 3 ↓
    Mid Mid (pH 6-8) 1.37 5.36 -39.42 3 4 1 51 262.377 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2S)-2-amino-1-(4-ethylpiperazin-1-yl)-2-phenyl-propan-1-one (2S)-2-amino-1-(4-ethylpiperazin…

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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 3.18 -6.26 2 4 0 50 261.369 3 ↓
    Mid Mid (pH 6-8) 1.37 3.35 -46.32 3 4 1 51 262.377 3 ↓
    Mid Mid (pH 6-8) 1.37 5.35 -40.86 3 4 1 51 262.377 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2R)-2-amino-1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-phenyl-propan-1-one (2R)-2-amino-1-[4-(2-hydroxyethy…

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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) 0.36 -0.21 -7.57 3 5 0 70 277.368 4 ↓
    Mid Mid (pH 6-8) 0.36 -0.02 -46.42 4 5 1 71 278.376 4 ↓
    Lo Low (pH 4.5-6) 0.36 2.3 -101.11 5 5 2 73 279.384 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2S)-2-amino-1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-phenyl-propan-1-one (2S)-2-amino-1-[4-(2-hydroxyethy…

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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) 0.36 -0.26 -9.48 3 5 0 70 277.368 4 ↓
    Mid Mid (pH 6-8) 0.36 0 -47.08 4 5 1 71 278.376 4 ↓
    Lo Low (pH 4.5-6) 0.36 2.28 -109.12 5 5 2 73 279.384 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2R)-2-amino-2-phenyl-1-piperazin-1-yl-propan-1-one (2R)-2-amino-2-phenyl-1-piperazi…

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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 2.44 -45.92 4 4 1 63 234.323 2 ↓
    Mid Mid (pH 6-8) 0.40 2.65 -107.5 5 4 2 65 235.331 2 ↓
    Mid Mid (pH 6-8) 0.40 1.2 -6.2 3 4 0 58 233.315 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2S)-2-amino-2-phenyl-1-piperazin-1-yl-propan-1-one (2S)-2-amino-2-phenyl-1-piperazi…

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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 2.38 -48.35 4 4 1 63 234.323 2 ↓
    Mid Mid (pH 6-8) 0.40 2.63 -113.57 5 4 2 65 235.331 2 ↓
    Mid Mid (pH 6-8) 0.40 1.15 -8.22 3 4 0 58 233.315 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2R)-2-amino-1-(4-isopropylpiperazin-1-yl)-2-phenyl-propan-1-one (2R)-2-amino-1-(4-isopropylpiper…

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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 3.61 -7.43 2 4 0 50 275.396 3 ↓
    Mid Mid (pH 6-8) 1.67 3.86 -45.95 3 4 1 51 276.404 3 ↓
    Mid Mid (pH 6-8) 1.67 5.77 -38.58 3 4 1 51 276.404 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2S)-2-amino-1-(4-isopropylpiperazin-1-yl)-2-phenyl-propan-1-one (2S)-2-amino-1-(4-isopropylpiper…

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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 3.54 -6.04 2 4 0 50 275.396 3 ↓
    Mid Mid (pH 6-8) 1.67 3.7 -45.99 3 4 1 51 276.404 3 ↓
    Mid Mid (pH 6-8) 1.67 5.91 -38.06 3 4 1 51 276.404 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2R)-1-(4-acetylpiperazin-1-yl)-2-amino-2-phenyl-propan-1-one (2R)-1-(4-acetylpiperazin-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) 0.36 3.78 -10.28 2 5 0 67 275.352 2 ↓
    Mid Mid (pH 6-8) 0.36 3.96 -50.66 3 5 1 68 276.36 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2S)-1-(4-acetylpiperazin-1-yl)-2-amino-2-phenyl-propan-1-one (2S)-1-(4-acetylpiperazin-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) 0.36 3.66 -11.53 2 5 0 67 275.352 2 ↓
    Mid Mid (pH 6-8) 0.36 3.94 -50.97 3 5 1 68 276.36 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2R)-2-amino-1-(4-isobutylpiperazin-1-yl)-2-phenyl-propan-1-one (2R)-2-amino-1-(4-isobutylpipera…

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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) 2.12 6.77 -39.27 3 4 1 51 290.431 4 ↓
    Mid Mid (pH 6-8) 2.12 4.76 -7.22 2 4 0 50 289.423 4 ↓
    Lo Low (pH 4.5-6) 2.12 6.95 -103.51 4 4 2 52 291.439 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2S)-2-amino-1-(4-isobutylpiperazin-1-yl)-2-phenyl-propan-1-one (2S)-2-amino-1-(4-isobutylpipera…

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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) 2.12 6.7 -41.11 3 4 1 51 290.431 4 ↓
    Mid Mid (pH 6-8) 2.12 4.84 -5.58 2 4 0 50 289.423 4 ↓
    Lo Low (pH 4.5-6) 2.12 6.95 -110.39 4 4 2 52 291.439 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2R)-2-amino-2-phenyl-1-(4-prop-2-ynylpiperazin-1-yl)propan-1-one (2R)-2-amino-2-phenyl-1-(4-prop-…

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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) 1.15 3.57 -8.97 2 4 0 50 271.364 3 ↓
    Mid Mid (pH 6-8) 1.15 3.81 -47.84 3 4 1 51 272.372 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2S)-2-amino-2-phenyl-1-(4-prop-2-ynylpiperazin-1-yl)propan-1-one (2S)-2-amino-2-phenyl-1-(4-prop-…

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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) 1.15 3.62 -7.62 2 4 0 50 271.364 3 ↓
    Mid Mid (pH 6-8) 1.15 3.83 -48.63 3 4 1 51 272.372 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4-[(2R)-2-amino-2-phenyl-propanoyl]piperazine-1-sulfonamide 4-[(2R)-2-amino-2-phenyl-propano…

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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) -0.25 -1.38 -11.96 4 7 0 110 312.395 3 ↓
    Hi High (pH 8-9.5) -0.25 -0.98 -41.37 3 7 -1 107 311.387 3 ↓
    Mid Mid (pH 6-8) -0.25 -1.21 -52.19 5 7 1 111 313.403 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4-[(2S)-2-amino-2-phenyl-propanoyl]piperazine-1-sulfonamide 4-[(2S)-2-amino-2-phenyl-propano…

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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) -0.25 -1.33 -14.58 4 7 0 110 312.395 3 ↓
    Hi High (pH 8-9.5) -0.25 -0.77 -39.47 3 7 -1 107 311.387 3 ↓
    Mid Mid (pH 6-8) -0.25 -1.07 -58.61 5 7 1 111 313.403 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    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) 0.84 3.48 -8.41 2 6 0 76 291.351 3 ↓
    Mid Mid (pH 6-8) 0.84 3.66 -50.25 3 6 1 77 292.359 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    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) 0.84 3.53 -10.11 2 6 0 76 291.351 3 ↓
    Mid Mid (pH 6-8) 0.84 3.78 -51.88 3 6 1 77 292.359 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-[4-[(2R)-2-amino-2-phenyl-propanoyl]piperazin-1-yl]acetic 2-[4-[(2R)-2-amino-2-phenyl-prop…

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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 5.31 -37.03 3 6 0 91 291.351 4 ↓
    Hi High (pH 8-9.5) -0.67 3.2 -46.67 2 6 -1 90 290.343 4 ↓
    Lo Low (pH 4.5-6) -0.67 5.56 -88.85 4 6 1 93 292.359 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-[4-[(2S)-2-amino-2-phenyl-propanoyl]piperazin-1-yl]acetic 2-[4-[(2S)-2-amino-2-phenyl-prop…

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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 5.34 -37.13 3 6 0 91 291.351 4 ↓
    Hi High (pH 8-9.5) -0.67 3.16 -48.48 2 6 -1 90 290.343 4 ↓
    Lo Low (pH 4.5-6) -0.67 5.54 -93.58 4 6 1 93 292.359 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2R)-1-(4-allylpiperazin-1-yl)-2-amino-2-phenyl-propan-1-one (2R)-1-(4-allylpiperazin-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) 1.64 3.6 -7.6 2 4 0 50 273.38 4 ↓
    Mid Mid (pH 6-8) 1.64 3.84 -45.98 3 4 1 51 274.388 4 ↓
    Lo Low (pH 4.5-6) 1.64 6.1 -103.74 4 4 2 52 275.396 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2S)-1-(4-allylpiperazin-1-yl)-2-amino-2-phenyl-propan-1-one (2S)-1-(4-allylpiperazin-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) 1.64 3.65 -6.05 2 4 0 50 273.38 4 ↓
    Mid Mid (pH 6-8) 1.64 3.86 -45.69 3 4 1 51 274.388 4 ↓
    Lo Low (pH 4.5-6) 1.64 6.08 -110.72 4 4 2 52 275.396 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2R)-2-amino-1-(4-tert-butylpiperazin-1-yl)-2-phenyl-propan-1-one (2R)-2-amino-1-(4-tert-butylpipe…

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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 3.97 -5.58 2 4 0 50 289.423 3 ↓
    Mid Mid (pH 6-8) 2.18 4.16 -45.38 3 4 1 51 290.431 3 ↓
    Mid Mid (pH 6-8) 2.18 6.05 -36.49 3 4 1 51 290.431 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2S)-2-amino-1-(4-tert-butylpiperazin-1-yl)-2-phenyl-propan-1-one (2S)-2-amino-1-(4-tert-butylpipe…

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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 3.93 -7.25 2 4 0 50 289.423 3 ↓
    Mid Mid (pH 6-8) 2.18 4.18 -44.93 3 4 1 51 290.431 3 ↓
    Mid Mid (pH 6-8) 2.18 6 -38.42 3 4 1 51 290.431 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-(2,4-difluorophenyl)-1-piperazin-1-yl-ethanone 2-(2,4-difluorophenyl)-1-piperaz…

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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) 1.02 5.14 -53.73 2 3 1 37 241.261 2 ↓
    Mid Mid (pH 6-8) 1.02 3.84 -10.34 1 3 0 32 240.253 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-(3-aminophenyl)-1-(4-propylpiperazin-1-yl)ethanone 2-(3-aminophenyl)-1-(4-propylpip…

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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) 1.29 6.56 -46.16 3 4 1 51 262.377 4 ↓
    Mid Mid (pH 6-8) 1.29 4.35 -9.26 2 4 0 50 261.369 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-(3-aminophenyl)-1-(4-isopropylpiperazin-1-yl)ethanone 2-(3-aminophenyl)-1-(4-isopropyl…

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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) 1.08 6.32 -43.56 3 4 1 51 262.377 3 ↓
    Mid Mid (pH 6-8) 1.08 4.17 -9.24 2 4 0 50 261.369 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-(3-aminophenyl)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone 2-(3-aminophenyl)-1-[4-(2,2,2-tr…

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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) 1.34 4.12 -10.37 2 4 0 50 301.312 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-[4-[2-(3-aminophenyl)acetyl]piperazin-1-yl]-2-methyl-propan-1-one 1-[4-[2-(3-aminophenyl)acetyl]pi…

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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) 0.85 5.44 -13.09 2 5 0 67 289.379 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-[4-[2-(3-aminophenyl)acetyl]piperazin-1-yl]-2-methoxy-ethanone 1-[4-[2-(3-aminophenyl)acetyl]pi…

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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 4.36 -16.39 2 6 0 76 291.351 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4-[2-(3-aminophenyl)acetyl]-N,N-dimethyl-piperazine-1-carboxamide 4-[2-(3-aminophenyl)acetyl]-N,N-…

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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) -0.08 4.53 -14.87 2 6 0 70 290.367 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-(3-aminophenyl)-1-(4-isobutylpiperazin-1-yl)ethanone 2-(3-aminophenyl)-1-(4-isobutylp…

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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) 1.53 7.25 -45.35 3 4 1 51 276.404 4 ↓
    Mid Mid (pH 6-8) 1.53 5.33 -8.93 2 4 0 50 275.396 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-(3-aminophenyl)-1-(4-prop-2-ynylpiperazin-1-yl)ethanone 2-(3-aminophenyl)-1-(4-prop-2-yn…

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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) 0.57 4.11 -11.17 2 4 0 50 257.337 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-[4-[2-(3-aminophenyl)acetyl]piperazin-1-yl]-N-methyl-acetamide 2-[4-[2-(3-aminophenyl)acetyl]pi…

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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) 0.02 1.38 -17.07 3 6 0 79 290.367 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-(3-aminophenyl)-1-(4-isopentylpiperazin-1-yl)ethanone 2-(3-aminophenyl)-1-(4-isopentyl…

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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 7.85 -47.58 3 4 1 51 290.431 5 ↓
    Mid Mid (pH 6-8) 2.06 5.64 -9.15 2 4 0 50 289.423 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    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) 0.27 3.79 -14.62 2 6 0 76 291.351 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4-[2-(3-aminophenyl)acetyl]-N-ethyl-piperazine-1-carboxamide 4-[2-(3-aminophenyl)acetyl]-N-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) 0.99 3.94 -14.15 3 6 0 79 290.367 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    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) 0.26 4.04 -12.91 2 6 0 76 277.324 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4-[2-(3-aminophenyl)acetyl]piperazine-1-sulfonamide 4-[2-(3-aminophenyl)acetyl]piper…

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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) -0.83 -0.83 -16.71 4 7 0 110 298.368 3 ↓
    Hi High (pH 8-9.5) -0.83 -0.35 -43.88 3 7 -1 107 297.36 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-(3-aminophenyl)-1-(4-tert-butylpiperazin-1-yl)ethanone 2-(3-aminophenyl)-1-(4-tert-buty…

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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) 1.60 6.52 -42.37 3 4 1 51 276.404 3 ↓
    Mid Mid (pH 6-8) 1.60 4.46 -9.1 2 4 0 50 275.396 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-[4-[2-(3-chlorophenyl)acetyl]piperazin-1-yl]acetic 2-[4-[2-(3-chlorophenyl)acetyl]p…

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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 8.47 -43.51 1 5 0 65 296.754 4 ↓
    Hi High (pH 8-9.5) 0.35 6.33 -50.09 0 5 -1 64 295.746 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-[4-[2-(3-chlorophenyl)acetyl]piperazin-1-yl]propanoic 3-[4-[2-(3-chlorophenyl)acetyl]p…

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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) 1.53 9.1 -56.31 1 5 0 65 310.781 5 ↓
    Mid Mid (pH 6-8) 1.53 6.89 -48.9 0 5 -1 64 309.773 5 ↓

    Parameters Provided:

    ring.id = 3978
filter.purchasability = annotated
page.format = targets
page.num = 1

    Structural Results Found: (before additional filtering)

    SQL Query Was

    SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 3978 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

    Permalink

    //zinc12.docking.org/results/combination?ring.id=3978&filter.purchasability=annotated

    Embed Link to Results

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