UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: ethyl ethyl

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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 -2.32 -23.9 0 8 0 87 401.46 6 ↓

Analogs

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Popular Name: ethyl ethyl

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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 -2.46 -17.08 0 8 0 87 401.46 6 ↓

Analogs

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Popular Name: 2-(4-methyl-3-nitro-anilino)-1-piperazin-1-yl-ethanone 2-(4-methyl-3-nitro-anilino)-1-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) 0.78 4.62 -60.95 3 7 1 95 279.32 4 ↓
Mid Mid (pH 6-8) 0.78 3.33 -14.65 2 7 0 90 278.312 4 ↓

Analogs

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Popular Name: 2-(N,4-dimethyl-3-nitro-anilino)-1-piperazin-1-yl-ethanone 2-(N,4-dimethyl-3-nitro-anilino)…

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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 6.56 -61.72 2 7 1 86 293.347 4 ↓
Mid Mid (pH 6-8) 1.02 5.27 -14.29 1 7 0 81 292.339 4 ↓

Analogs

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Popular Name: 1-(4-acetylpiperazin-1-yl)-2-(2-bromoanilino)ethanone 1-(4-acetylpiperazin-1-yl)-2-(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) 1.16 5.3 -13.92 1 5 0 53 340.221 3 ↓

Analogs

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Popular Name: ethyl ethyl

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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) 2.25 6.07 -12.76 1 6 0 62 370.247 5 ↓

Analogs

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Popular Name: 5-chloro-2-[(2-oxo-2-piperazin-1-yl-ethyl)amino]benzonitrile 5-chloro-2-[(2-oxo-2-piperazin-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) 0.80 4.2 -59.34 3 5 1 73 279.751 3 ↓
Mid Mid (pH 6-8) 0.80 2.91 -14.1 2 5 0 68 278.743 3 ↓

Analogs

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Popular Name: 5-chloro-2-[(2-oxo-2-piperazin-1-yl-ethyl)amino]benzamide 5-chloro-2-[(2-oxo-2-piperazin-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) -0.13 0.96 -57.81 5 6 1 92 297.766 4 ↓
Mid Mid (pH 6-8) -0.13 -0.33 -15.26 4 6 0 87 296.758 4 ↓

Analogs

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Popular Name: 5-chloro-2-[methyl-(2-oxo-2-piperazin-1-yl-ethyl)amino]benzonitrile 5-chloro-2-[methyl-(2-oxo-2-pipe…

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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) 1.05 6.78 -48.18 2 5 1 64 293.778 3 ↓
Mid Mid (pH 6-8) 1.05 5.49 -7.03 1 5 0 59 292.77 3 ↓

Analogs

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Popular Name: 5-chloro-2-[methyl-(2-oxo-2-piperazin-1-yl-ethyl)amino]benzamide 5-chloro-2-[methyl-(2-oxo-2-pipe…

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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) 0.11 3.68 -48.73 4 6 1 83 311.793 4 ↓
Mid Mid (pH 6-8) 0.11 2.39 -9.48 3 6 0 79 310.785 4 ↓

Analogs

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Popular Name: 2-chloro-6-[(2-oxo-2-piperazin-1-yl-ethyl)amino]benzonitrile 2-chloro-6-[(2-oxo-2-piperazin-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 4.1 -61.83 3 5 1 73 279.751 3 ↓
Mid Mid (pH 6-8) 0.78 2.81 -16.67 2 5 0 68 278.743 3 ↓

Analogs

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Popular Name: 2-chloro-6-[(2-oxo-2-piperazin-1-yl-ethyl)amino]benzamide 2-chloro-6-[(2-oxo-2-piperazin-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) -0.16 0.4 -60.97 5 6 1 92 297.766 4 ↓
Mid Mid (pH 6-8) -0.16 -0.9 -16.62 4 6 0 87 296.758 4 ↓

Analogs

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Popular Name: 2-chloro-6-[methyl-(2-oxo-2-piperazin-1-yl-ethyl)amino]benzonitrile 2-chloro-6-[methyl-(2-oxo-2-pipe…

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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 6.69 -49.23 2 5 1 64 293.778 3 ↓
Mid Mid (pH 6-8) 1.02 5.39 -8.28 1 5 0 59 292.77 3 ↓

Analogs

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Popular Name: 2-chloro-6-[methyl-(2-oxo-2-piperazin-1-yl-ethyl)amino]benzamide 2-chloro-6-[methyl-(2-oxo-2-pipe…

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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 2.95 -49.63 4 6 1 83 311.793 4 ↓
Mid Mid (pH 6-8) 0.09 1.66 -9.98 3 6 0 79 310.785 4 ↓

Analogs

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Popular Name: 2-(ethyl-phenyl-amino)-1-piperazin-1-yl-ethanone 2-(ethyl-phenyl-amino)-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) 1.06 6.15 -53.96 2 4 1 40 248.35 4 ↓
Mid Mid (pH 6-8) 1.06 4.78 -9.9 1 4 0 36 247.342 4 ↓

Analogs

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Popular Name: N-(4-isopropylphenyl)-N-[2-(4-methylpiperazin-1-yl)-2-oxo-ethyl]methanesulfonamide N-(4-isopropylphenyl)-N-[2-(4-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) 2.17 4.7 -22.94 0 6 0 61 353.488 5 ↓

Analogs

4569025
4569025

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Popular Name: N-(4-methoxyphenyl)-N-[1-methyl-2-(4-methylpiperazin-1-yl)-2-oxoethyl]methanesulfonamide N-(4-methoxyphenyl)-N-[1-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) 1.04 1.89 -13.53 0 7 0 70 355.46 5 ↓

Analogs

4569025
4569025

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Popular Name: N-(4-methoxyphenyl)-N-[1-methyl-2-(4-methylpiperazin-1-yl)-2-oxoethyl]methanesulfonamide N-(4-methoxyphenyl)-N-[1-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) 1.04 2.08 -19.64 0 7 0 70 355.46 5 ↓

Analogs

10111606
10111606

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Popular Name: N-(3-fluorophenyl)-N-[2-(4-methylpiperazin-1-yl)-2-oxo-ethyl]methanesulfonamide N-(3-fluorophenyl)-N-[2-(4-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) 0.80 2.57 -20.82 0 6 0 61 329.397 4 ↓

Analogs

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Popular Name: N-(4-ethylphenyl)-N-[2-(4-methylpiperazin-1-yl)-2-oxo-ethyl]methanesulfonamide N-(4-ethylphenyl)-N-[2-(4-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) 1.57 4.2 -23.02 0 6 0 61 339.461 5 ↓

Analogs

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Popular Name: ethyl ethyl

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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 3.64 -24.31 0 10 0 106 429.495 8 ↓

Analogs

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Popular Name: N-(3-chloro-4-methoxy-phenyl)-N-[2-(4-ethylpiperazin-1-yl)-2-oxo-ethyl]methanesulfonamide N-(3-chloro-4-methoxy-phenyl)-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) 1.70 3.29 -12.61 0 7 0 70 389.905 6 ↓

Analogs

37716321
37716321

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Popular Name: 2-fluoro-6-[[2-(4-methylpiperazin-1-yl)-2-oxo-ethyl]amino]benzonitrile 2-fluoro-6-[[2-(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) 0.86 3.62 -17.51 1 5 0 59 276.315 3 ↓
Mid Mid (pH 6-8) 0.86 5.97 -58.02 2 5 1 61 277.323 3 ↓

Analogs

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Popular Name: 2-[(2-acetylphenyl)amino]-1-(4-methylsulfonylpiperazin-1-yl)ethanone 2-[(2-acetylphenyl)amino]-1-(4-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) 0.26 2.87 -21.97 1 7 0 87 339.417 5 ↓

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) -0.53 1.42 -20.46 2 10 0 125 412.468 8 ↓

Analogs

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Popular Name: N-(4-bromophenyl)-N-[2-(4-formylpiperazin-1-yl)-2-oxo-ethyl]methanesulfonamide N-(4-bromophenyl)-N-[2-(4-formyl…

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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 3.99 -16.98 0 7 0 78 404.286 4 ↓

Analogs

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Popular Name: N-(2-ethoxyphenyl)-N-[2-(4-formylpiperazin-1-yl)-2-oxo-ethyl]methanesulfonamide N-(2-ethoxyphenyl)-N-[2-(4-formy…

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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) 0.43 3.83 -27.4 0 8 0 87 369.443 6 ↓

Analogs

10111617
10111617

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Popular Name: N-(3-chloro-4-fluoro-phenyl)-N-[2-(4-formylpiperazin-1-yl)-2-oxo-ethyl]methanesulfonamide N-(3-chloro-4-fluoro-phenyl)-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) 0.81 3.94 -19.45 0 7 0 78 377.825 4 ↓

Analogs

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Popular Name: N-[2-(4-formylpiperazin-1-yl)-2-oxo-ethyl]-N-(2-methoxyphenyl)methanesulfonamide N-[2-(4-formylpiperazin-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) 0.05 2.91 -28.06 0 8 0 87 355.416 5 ↓

Analogs

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Popular Name: N-(2,4-dichlorophenyl)-N-[2-(4-formylpiperazin-1-yl)-2-oxo-ethyl]methanesulfonamide N-(2,4-dichlorophenyl)-N-[2-(4-f…

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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) 1.33 4.37 -24.32 0 7 0 78 394.28 4 ↓

Analogs

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Popular Name: N-(2,5-dichlorophenyl)-N-[2-(4-formylpiperazin-1-yl)-2-oxo-ethyl]methanesulfonamide N-(2,5-dichlorophenyl)-N-[2-(4-f…

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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) 1.33 4.71 -17.27 0 7 0 78 394.28 4 ↓

Analogs

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Popular Name: N-(5-chloro-2-methyl-phenyl)-N-[2-(4-formylpiperazin-1-yl)-2-oxo-ethyl]methanesulfonamide N-(5-chloro-2-methyl-phenyl)-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) 1.10 4.65 -33.74 0 7 0 78 373.862 4 ↓

Analogs

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Popular Name: N-(4-ethoxyphenyl)-N-[2-(4-formylpiperazin-1-yl)-2-oxo-ethyl]methanesulfonamide N-(4-ethoxyphenyl)-N-[2-(4-formy…

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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) 0.47 3.73 -27.53 0 8 0 87 369.443 6 ↓

Analogs

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Popular Name: N-(3-chloro-4-methyl-phenyl)-N-[2-(4-formylpiperazin-1-yl)-2-oxo-ethyl]methanesulfonamide N-(3-chloro-4-methyl-phenyl)-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) 1.10 4.47 -20.83 0 7 0 78 373.862 4 ↓

Analogs

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Popular Name: tert-butyl tert-butyl

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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 6.84 -14.11 1 7 0 86 344.415 5 ↓

Analogs

44270124
44270124

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Popular Name: 1-(4-methylpiperazin-1-yl)-2-[3-(trifluoromethyl)anilino]ethanone 1-(4-methylpiperazin-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) 1.91 6.53 -49.48 2 4 1 37 302.32 4 ↓
Mid Mid (pH 6-8) 1.91 4.18 -9.6 1 4 0 36 301.312 4 ↓

Analogs

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Popular Name: 2-(5-chloro-2-methoxy-anilino)-1-(4-methylpiperazin-1-yl)ethanone 2-(5-chloro-2-methoxy-anilino)-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) 1.70 5.45 -46.26 2 5 1 46 298.794 4 ↓
Mid Mid (pH 6-8) 1.70 3.1 -8.65 1 5 0 45 297.786 4 ↓

Analogs

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Popular Name: 2-(4-tert-butylanilino)-1-(4-methylpiperazin-1-yl)ethanone 2-(4-tert-butylanilino)-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) 2.74 7.83 -45.47 2 4 1 37 290.431 4 ↓
Mid Mid (pH 6-8) 2.74 5.47 -7.31 1 4 0 36 289.423 4 ↓

Analogs

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Popular Name: 2-(2-fluoroanilino)-1-(4-methylpiperazin-1-yl)ethanone 2-(2-fluoroanilino)-1-(4-methylp…

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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 5.61 -49.27 2 4 1 37 252.313 3 ↓
Mid Mid (pH 6-8) 1.15 3.26 -10.62 1 4 0 36 251.305 3 ↓

Analogs

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Popular Name: 2-(3-chloro-2-methyl-anilino)-1-(4-methylpiperazin-1-yl)ethanone 2-(3-chloro-2-methyl-anilino)-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) 2.07 6.73 -47.86 2 4 1 37 282.795 3 ↓
Mid Mid (pH 6-8) 2.07 4.38 -8.48 1 4 0 36 281.787 3 ↓

Analogs

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Popular Name: 2-(2,4-dichloroanilino)-1-(4-methylpiperazin-1-yl)ethanone 2-(2,4-dichloroanilino)-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) 2.32 6.61 -49.24 2 4 1 37 303.213 3 ↓
Mid Mid (pH 6-8) 2.32 4.27 -9.37 1 4 0 36 302.205 3 ↓

Analogs

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Popular Name: 2-(4-iodoanilino)-1-(4-methylpiperazin-1-yl)ethanone 2-(4-iodoanilino)-1-(4-methylpip…

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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 6.62 -46.67 2 4 1 37 360.219 3 ↓
Mid Mid (pH 6-8) 2.12 4.28 -7.39 1 4 0 36 359.211 3 ↓

Analogs

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Popular Name: 2-(2-chloro-4-methyl-anilino)-1-(4-methylpiperazin-1-yl)ethanone 2-(2-chloro-4-methyl-anilino)-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) 2.09 6.76 -48.16 2 4 1 37 282.795 3 ↓
Mid Mid (pH 6-8) 2.09 4.4 -9.46 1 4 0 36 281.787 3 ↓

Analogs

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Popular Name: 2-(2-isopropylanilino)-1-(4-methylpiperazin-1-yl)ethanone 2-(2-isopropylanilino)-1-(4-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) 2.03 7.57 -45.37 2 4 1 37 276.404 4 ↓
Mid Mid (pH 6-8) 2.03 5.21 -7.41 1 4 0 36 275.396 4 ↓

Analogs

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Popular Name: 2-(4-isopropylanilino)-1-(4-methylpiperazin-1-yl)ethanone 2-(4-isopropylanilino)-1-(4-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) 2.55 7.42 -45.55 2 4 1 37 276.404 4 ↓
Mid Mid (pH 6-8) 2.55 5.07 -7.34 1 4 0 36 275.396 4 ↓

Analogs

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Popular Name: 1-(4-methylpiperazin-1-yl)-2-[4-(trifluoromethyl)anilino]ethanone 1-(4-methylpiperazin-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) 1.93 6.52 -48.29 2 4 1 37 302.32 4 ↓
Mid Mid (pH 6-8) 1.93 4.18 -8.42 1 4 0 36 301.312 4 ↓

Analogs

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Popular Name: 2-(3,5-dimethoxyanilino)-1-(4-methylpiperazin-1-yl)ethanone 2-(3,5-dimethoxyanilino)-1-(4-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) 1.08 4.13 -47.56 2 6 1 55 294.375 5 ↓
Mid Mid (pH 6-8) 1.08 1.78 -9.88 1 6 0 54 293.367 5 ↓

Analogs

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Popular Name: N-(2-bromophenyl)-N-[2-(4-formylpiperazin-1-yl)-2-oxo-ethyl]methanesulfonamide N-(2-bromophenyl)-N-[2-(4-formyl…

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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) 0.80 4.33 -17.29 0 7 0 78 404.286 4 ↓

Analogs

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Popular Name: N-(2,3-dimethylphenyl)-N-[2-(4-formylpiperazin-1-yl)-2-oxo-ethyl]methanesulfonamide N-(2,3-dimethylphenyl)-N-[2-(4-f…

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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 4.68 -31.61 0 7 0 78 353.444 4 ↓

Analogs

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Popular Name: N-(3-chloro-4-methoxy-phenyl)-N-[2-(4-formylpiperazin-1-yl)-2-oxo-ethyl]methanesulfonamide N-(3-chloro-4-methoxy-phenyl)-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) 0.70 3.21 -22.94 0 8 0 87 389.861 5 ↓

Parameters Provided:

ring.id = 4123
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 = 4123 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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