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ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 1-[(2-methyl-3-furyl)methyl]piperazine 1-[(2-methyl-3-furyl)methyl]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) 0.20 2.44 -39.3 2 3 1 33 181.259 2 ↓
Hi High (pH 8-9.5) 0.20 1.1 -3.79 1 3 0 28 180.251 2 ↓

Analogs

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Popular Name: 1-[(2,5-dimethyl-3-furyl)methyl]piperazine 1-[(2,5-dimethyl-3-furyl)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) 0.43 3.24 -39.73 2 3 1 33 195.286 2 ↓
Hi High (pH 8-9.5) 0.43 1.9 -4.09 1 3 0 28 194.278 2 ↓

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) 1.03 5.44 -35.37 1 5 1 47 253.322 5 ↓
Hi High (pH 8-9.5) 1.03 3.17 -7.24 0 5 0 46 252.314 5 ↓

Analogs

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Popular Name: N-methyl-1-[3-[(4-methylpiperazin-1-yl)methyl]-2-furyl]methanamine N-methyl-1-[3-[(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) 0.38 3.9 -91.64 3 4 2 37 225.336 4 ↓
Mid Mid (pH 6-8) 0.38 1.54 -36.45 2 4 1 36 224.328 4 ↓
Mid Mid (pH 6-8) 0.38 3.99 -105.41 3 4 2 37 225.336 4 ↓

Analogs

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Popular Name: N-[[3-[(4-methylpiperazin-1-yl)methyl]-2-furyl]methyl]ethanamine N-[[3-[(4-methylpiperazin-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) 0.75 4.76 -90.87 3 4 2 37 239.363 5 ↓
Mid Mid (pH 6-8) 0.75 2.4 -35.45 2 4 1 36 238.355 5 ↓
Mid Mid (pH 6-8) 0.75 4.84 -105.32 3 4 2 37 239.363 5 ↓

Analogs

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Popular Name: N-[[3-[(4-methylpiperazin-1-yl)methyl]-2-furyl]methyl]propan-1-amine N-[[3-[(4-methylpiperazin-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) 1.25 5.51 -92.33 3 4 2 37 253.39 6 ↓
Mid Mid (pH 6-8) 1.25 5.6 -107.3 3 4 2 37 253.39 6 ↓
Mid Mid (pH 6-8) 1.25 3.15 -36.08 2 4 1 36 252.382 6 ↓

Analogs

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Popular Name: N-[[3-[(4-methylpiperazin-1-yl)methyl]-2-furyl]methyl]propan-2-amine N-[[3-[(4-methylpiperazin-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) 1.05 5.29 -90.45 3 4 2 37 253.39 5 ↓
Mid Mid (pH 6-8) 1.05 2.93 -33.69 2 4 1 36 252.382 5 ↓
Mid Mid (pH 6-8) 1.05 5.38 -104.75 3 4 2 37 253.39 5 ↓

Analogs

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Popular Name: [3-[(4-methylpiperazin-1-yl)methyl]-2-furyl]methanamine [3-[(4-methylpiperazin-1-yl)meth…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.00 2.04 -97.19 4 4 2 48 211.309 3 ↓
Mid Mid (pH 6-8) 0.00 -0.33 -41.51 3 4 1 47 210.301 3 ↓
Mid Mid (pH 6-8) 0.00 2.12 -111.84 4 4 2 48 211.309 3 ↓

Analogs

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Popular Name: [5-methyl-4-[(4-methylpiperazin-1-yl)methyl]-2-furyl]methanamine [5-methyl-4-[(4-methylpiperazin-…

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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 2.92 -86.84 4 4 2 48 225.336 3 ↓
Mid Mid (pH 6-8) 0.22 0.56 -44.13 3 4 1 47 224.328 3 ↓
Mid Mid (pH 6-8) 0.22 2.82 -93.01 4 4 2 48 225.336 3 ↓

Analogs

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Popular Name: N-methyl-1-[5-methyl-4-[(4-methylpiperazin-1-yl)methyl]-2-furyl]methanamine N-methyl-1-[5-methyl-4-[(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) 0.60 4.8 -81.84 3 4 2 37 239.363 4 ↓
Mid Mid (pH 6-8) 0.60 2.44 -38.58 2 4 1 36 238.355 4 ↓
Mid Mid (pH 6-8) 0.60 4.69 -88.38 3 4 2 37 239.363 4 ↓

Analogs

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Popular Name: N-[[5-methyl-4-[(4-methylpiperazin-1-yl)methyl]-2-furyl]methyl]ethanamine N-[[5-methyl-4-[(4-methylpiperaz…

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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 5.64 -81.25 3 4 2 37 253.39 5 ↓
Mid Mid (pH 6-8) 0.97 3.27 -37.72 2 4 1 36 252.382 5 ↓
Mid Mid (pH 6-8) 0.97 5.48 -88.28 3 4 2 37 253.39 5 ↓

Analogs

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Popular Name: N-[[5-methyl-4-[(4-methylpiperazin-1-yl)methyl]-2-furyl]methyl]propan-1-amine N-[[5-methyl-4-[(4-methylpiperaz…

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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 6.38 -82.38 3 4 2 37 267.417 6 ↓
Mid Mid (pH 6-8) 1.48 6.23 -89.74 3 4 2 37 267.417 6 ↓
Mid Mid (pH 6-8) 1.48 4.02 -38.54 2 4 1 36 266.409 6 ↓

Analogs

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Popular Name: N-[[5-methyl-4-[(4-methylpiperazin-1-yl)methyl]-2-furyl]methyl]propan-2-amine N-[[5-methyl-4-[(4-methylpiperaz…

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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) 1.27 6.18 -80.44 3 4 2 37 267.417 5 ↓
Mid Mid (pH 6-8) 1.27 3.81 -35.92 2 4 1 36 266.409 5 ↓
Mid Mid (pH 6-8) 1.27 6.06 -87.55 3 4 2 37 267.417 5 ↓

Analogs

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Popular Name: 2-methyl-N-[[5-methyl-4-[(4-methylpiperazin-1-yl)methyl]-2-furyl]methyl]propan-2-amine 2-methyl-N-[[5-methyl-4-[(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) 1.78 6.61 -78.63 3 4 2 37 281.444 5 ↓
Mid Mid (pH 6-8) 1.78 4.22 -34.22 2 4 1 36 280.436 5 ↓
Mid Mid (pH 6-8) 1.78 6.48 -86.13 3 4 2 37 281.444 5 ↓

Analogs

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Popular Name: 2-methyl-N-[[5-methyl-4-[(4-methylpiperazin-1-yl)methyl]-2-furyl]methyl]propan-1-amine 2-methyl-N-[[5-methyl-4-[(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) 1.72 7.1 -82.69 3 4 2 37 281.444 6 ↓
Mid Mid (pH 6-8) 1.72 4.74 -38.55 2 4 1 36 280.436 6 ↓
Mid Mid (pH 6-8) 1.72 7 -90.09 3 4 2 37 281.444 6 ↓

Analogs

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Popular Name: 2-methyl-N-[[3-[(4-methylpiperazin-1-yl)methyl]-2-furyl]methyl]propan-1-amine 2-methyl-N-[[3-[(4-methylpiperaz…

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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) 1.50 6.21 -92.34 3 4 2 37 267.417 6 ↓
Mid Mid (pH 6-8) 1.50 3.85 -35.74 2 4 1 36 266.409 6 ↓
Mid Mid (pH 6-8) 1.50 6.32 -107.28 3 4 2 37 267.417 6 ↓

Analogs

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Popular Name: 2-methyl-N-[[3-[(4-methylpiperazin-1-yl)methyl]-2-furyl]methyl]propan-2-amine 2-methyl-N-[[3-[(4-methylpiperaz…

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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) 1.56 5.71 -88.8 3 4 2 37 267.417 5 ↓
Mid Mid (pH 6-8) 1.56 3.36 -31.81 2 4 1 36 266.409 5 ↓
Mid Mid (pH 6-8) 1.56 5.79 -102.13 3 4 2 37 267.417 5 ↓

Analogs

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Popular Name: N-[[3-[(4-propylpiperazin-1-yl)methyl]-2-furyl]methyl]ethanamine N-[[3-[(4-propylpiperazin-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) 1.63 6.19 -92.41 3 4 2 37 267.417 7 ↓
Hi High (pH 8-9.5) 1.63 3.93 -35.13 2 4 1 36 266.409 7 ↓
Mid Mid (pH 6-8) 1.63 6.38 -106.52 3 4 2 37 267.417 7 ↓

Analogs

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Popular Name: N-[[5-methyl-4-[(4-propylpiperazin-1-yl)methyl]-2-furyl]methyl]propan-1-amine N-[[5-methyl-4-[(4-propylpiperaz…

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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 7.81 -82.59 3 4 2 37 295.471 8 ↓
Hi High (pH 8-9.5) 2.36 5.55 -38.21 2 4 1 36 294.463 8 ↓
Mid Mid (pH 6-8) 2.36 7.77 -90.34 3 4 2 37 295.471 8 ↓

Analogs

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Popular Name: N-[[5-methyl-4-[(4-propylpiperazin-1-yl)methyl]-2-furyl]methyl]propan-2-amine N-[[5-methyl-4-[(4-propylpiperaz…

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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) 2.15 7.55 -80.5 3 4 2 37 295.471 7 ↓
Hi High (pH 8-9.5) 2.15 5.3 -35.94 2 4 1 36 294.463 7 ↓
Mid Mid (pH 6-8) 2.15 7.53 -88.33 3 4 2 37 295.471 7 ↓

Analogs

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Popular Name: 2-methyl-N-[[3-[(4-propylpiperazin-1-yl)methyl]-2-furyl]methyl]propan-1-amine 2-methyl-N-[[3-[(4-propylpiperaz…

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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) 2.38 7.64 -94.67 3 4 2 37 295.471 8 ↓
Hi High (pH 8-9.5) 2.38 5.38 -35.69 2 4 1 36 294.463 8 ↓
Mid Mid (pH 6-8) 2.38 7.85 -108.46 3 4 2 37 295.471 8 ↓

Analogs

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Popular Name: 1-[3-[(4-isopropylpiperazin-1-yl)methyl]-2-furyl]-N-methyl-methanamine 1-[3-[(4-isopropylpiperazin-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) 1.05 5.1 -91.46 3 4 2 37 253.39 5 ↓
Mid Mid (pH 6-8) 1.05 5.34 -106.9 3 4 2 37 253.39 5 ↓

Analogs

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Popular Name: N-[[3-[(4-isopropylpiperazin-1-yl)methyl]-2-furyl]methyl]ethanamine N-[[3-[(4-isopropylpiperazin-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) 1.43 5.95 -90.36 3 4 2 37 267.417 6 ↓
Mid Mid (pH 6-8) 1.43 6.19 -106.64 3 4 2 37 267.417 6 ↓

Analogs

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Popular Name: N-[[3-[(4-isopropylpiperazin-1-yl)methyl]-2-furyl]methyl]propan-1-amine N-[[3-[(4-isopropylpiperazin-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) 1.93 6.7 -91.87 3 4 2 37 281.444 7 ↓
Mid Mid (pH 6-8) 1.93 6.94 -108.65 3 4 2 37 281.444 7 ↓

Analogs

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Popular Name: N-[[3-[(4-isopropylpiperazin-1-yl)methyl]-2-furyl]methyl]propan-2-amine N-[[3-[(4-isopropylpiperazin-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) 1.72 6.47 -89.9 3 4 2 37 281.444 6 ↓
Mid Mid (pH 6-8) 1.72 6.74 -104.36 3 4 2 37 281.444 6 ↓

Analogs

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Popular Name: [3-[(4-isopropylpiperazin-1-yl)methyl]-2-furyl]methanamine [3-[(4-isopropylpiperazin-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) 0.68 3.23 -96.83 4 4 2 48 239.363 4 ↓
Mid Mid (pH 6-8) 0.68 3.47 -113.26 4 4 2 48 239.363 4 ↓

Analogs

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Popular Name: [4-[(4-isopropylpiperazin-1-yl)methyl]-5-methyl-2-furyl]methanamine [4-[(4-isopropylpiperazin-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) 0.90 4.12 -85.02 4 4 2 48 253.39 4 ↓
Mid Mid (pH 6-8) 0.90 4.16 -93.65 4 4 2 48 253.39 4 ↓

Analogs

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Popular Name: 1-[4-[(4-isopropylpiperazin-1-yl)methyl]-5-methyl-2-furyl]-N-methyl-methanamine 1-[4-[(4-isopropylpiperazin-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) 1.27 5.99 -79.89 3 4 2 37 267.417 5 ↓
Mid Mid (pH 6-8) 1.27 6.04 -88.98 3 4 2 37 267.417 5 ↓

Analogs

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Popular Name: N-[[4-[(4-isopropylpiperazin-1-yl)methyl]-5-methyl-2-furyl]methyl]ethanamine N-[[4-[(4-isopropylpiperazin-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) 1.65 6.82 -79.37 3 4 2 37 281.444 6 ↓
Mid Mid (pH 6-8) 1.65 6.83 -88.83 3 4 2 37 281.444 6 ↓

Analogs

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Popular Name: N-[[4-[(4-isopropylpiperazin-1-yl)methyl]-5-methyl-2-furyl]methyl]propan-1-amine N-[[4-[(4-isopropylpiperazin-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) 2.15 7.57 -80.48 3 4 2 37 295.471 7 ↓
Mid Mid (pH 6-8) 2.15 7.58 -90.35 3 4 2 37 295.471 7 ↓

Analogs

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Popular Name: N-[[4-[(4-isopropylpiperazin-1-yl)methyl]-5-methyl-2-furyl]methyl]propan-2-amine N-[[4-[(4-isopropylpiperazin-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) 1.94 7.36 -78.54 3 4 2 37 295.471 6 ↓
Mid Mid (pH 6-8) 1.94 7.42 -88.16 3 4 2 37 295.471 6 ↓

Analogs

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Popular Name: N-[[3-[(4-isopropylpiperazin-1-yl)methyl]-2-furyl]methyl]-2-methyl-propan-1-amine N-[[3-[(4-isopropylpiperazin-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) 2.17 7.4 -92.65 3 4 2 37 295.471 7 ↓
Mid Mid (pH 6-8) 2.17 7.64 -108.6 3 4 2 37 295.471 7 ↓

Analogs

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Popular Name: N-[[3-[(4-isopropylpiperazin-1-yl)methyl]-2-furyl]methyl]-2-methyl-propan-2-amine N-[[3-[(4-isopropylpiperazin-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) 2.23 6.92 -88.51 3 4 2 37 295.471 6 ↓
Mid Mid (pH 6-8) 2.23 7.13 -103.59 3 4 2 37 295.471 6 ↓

Analogs

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Popular Name: 1-[3-[(4-tert-butylpiperazin-1-yl)methyl]-2-furyl]-N-methyl-methanamine 1-[3-[(4-tert-butylpiperazin-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) 1.56 5.32 -90.42 3 4 2 37 267.417 5 ↓
Hi High (pH 8-9.5) 1.56 3.19 -36.43 2 4 1 36 266.409 5 ↓

Analogs

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Popular Name: N-[[3-[(4-tert-butylpiperazin-1-yl)methyl]-2-furyl]methyl]ethanamine N-[[3-[(4-tert-butylpiperazin-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) 1.94 6.17 -89.37 3 4 2 37 281.444 6 ↓
Hi High (pH 8-9.5) 1.94 4.05 -35.5 2 4 1 36 280.436 6 ↓

Analogs

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Popular Name: N-[[3-[(4-tert-butylpiperazin-1-yl)methyl]-2-furyl]methyl]propan-1-amine N-[[3-[(4-tert-butylpiperazin-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) 2.44 6.92 -90.87 3 4 2 37 295.471 7 ↓
Hi High (pH 8-9.5) 2.44 4.79 -36.18 2 4 1 36 294.463 7 ↓

Analogs

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Popular Name: N-[[3-[(4-tert-butylpiperazin-1-yl)methyl]-2-furyl]methyl]propan-2-amine N-[[3-[(4-tert-butylpiperazin-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) 2.23 6.7 -88.86 3 4 2 37 295.471 6 ↓
Hi High (pH 8-9.5) 2.23 4.58 -33.75 2 4 1 36 294.463 6 ↓

Analogs

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Popular Name: [3-[(4-tert-butylpiperazin-1-yl)methyl]-2-furyl]methanamine [3-[(4-tert-butylpiperazin-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) 1.19 3.45 -95.77 4 4 2 48 253.39 4 ↓
Hi High (pH 8-9.5) 1.19 1.32 -41.64 3 4 1 47 252.382 4 ↓

Analogs

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Popular Name: [4-[(4-tert-butylpiperazin-1-yl)methyl]-5-methyl-2-furyl]methanamine [4-[(4-tert-butylpiperazin-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) 1.41 4.34 -84.16 4 4 2 48 267.417 4 ↓
Hi High (pH 8-9.5) 1.41 2.21 -43.45 3 4 1 47 266.409 4 ↓

Analogs

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Popular Name: 1-[4-[(4-tert-butylpiperazin-1-yl)methyl]-5-methyl-2-furyl]-N-methyl-methanamine 1-[4-[(4-tert-butylpiperazin-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) 1.78 6.21 -79.16 3 4 2 37 281.444 5 ↓
Hi High (pH 8-9.5) 1.78 4.08 -37.97 2 4 1 36 280.436 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[4-[(4-tert-butylpiperazin-1-yl)methyl]-5-methyl-2-furyl]methyl]ethanamine N-[[4-[(4-tert-butylpiperazin-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) 2.16 7.04 -78.55 3 4 2 37 295.471 6 ↓
Hi High (pH 8-9.5) 2.16 4.92 -37.05 2 4 1 36 294.463 6 ↓

Analogs

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Popular Name: 3-[[4-[(1R)-1-methylpropyl]piperazin-1-yl]methyl]furan-2-carboxylic 3-[[4-[(1R)-1-methylpropyl]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) 1.60 6.42 -58.55 1 5 0 61 266.341 5 ↓
Hi High (pH 8-9.5) 1.60 4.52 -50.63 0 5 -1 60 265.333 5 ↓

Analogs

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Popular Name: 3-[[4-[(1S)-1-methylpropyl]piperazin-1-yl]methyl]furan-2-carboxylic 3-[[4-[(1S)-1-methylpropyl]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) 1.60 6.67 -57.59 1 5 0 61 266.341 5 ↓
Hi High (pH 8-9.5) 1.60 4.76 -50.6 0 5 -1 60 265.333 5 ↓

Analogs

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Popular Name: 5-methyl-4-[[4-[(1R)-1-methylpropyl]piperazin-1-yl]methyl]furan-2-carboxylic 5-methyl-4-[[4-[(1R)-1-methylpro…

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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) 1.82 7.32 -66.91 1 5 0 61 280.368 5 ↓
Hi High (pH 8-9.5) 1.82 5.41 -50.05 0 5 -1 60 279.36 5 ↓

Analogs

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Popular Name: 5-methyl-4-[[4-[(1S)-1-methylpropyl]piperazin-1-yl]methyl]furan-2-carboxylic 5-methyl-4-[[4-[(1S)-1-methylpro…

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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) 1.82 7.35 -67.82 1 5 0 61 280.368 5 ↓
Hi High (pH 8-9.5) 1.82 5.47 -49.96 0 5 -1 60 279.36 5 ↓

Analogs

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Popular Name: N-methyl-1-[3-[[4-[(1R)-1-methylpropyl]piperazin-1-yl]methyl]-2-furyl]methanamine N-methyl-1-[3-[[4-[(1R)-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) 1.58 5.67 -86.31 3 4 2 37 267.417 6 ↓
Hi High (pH 8-9.5) 1.58 3.76 -38.42 2 4 1 36 266.409 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-1-[3-[[4-[(1S)-1-methylpropyl]piperazin-1-yl]methyl]-2-furyl]methanamine N-methyl-1-[3-[[4-[(1S)-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) 1.58 5.68 -91.5 3 4 2 37 267.417 6 ↓
Hi High (pH 8-9.5) 1.58 3.79 -36.36 2 4 1 36 266.409 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[3-[[4-[(1R)-1-methylpropyl]piperazin-1-yl]methyl]-2-furyl]methyl]ethanamine N-[[3-[[4-[(1R)-1-methylpropyl]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) 1.96 6.53 -85.92 3 4 2 37 281.444 7 ↓
Hi High (pH 8-9.5) 1.96 4.62 -37.19 2 4 1 36 280.436 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[3-[[4-[(1S)-1-methylpropyl]piperazin-1-yl]methyl]-2-furyl]methyl]ethanamine N-[[3-[[4-[(1S)-1-methylpropyl]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) 1.96 6.54 -90.72 3 4 2 37 281.444 7 ↓
Hi High (pH 8-9.5) 1.96 4.66 -35.29 2 4 1 36 280.436 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[3-[[4-[(1S)-1-methylpropyl]piperazin-1-yl]methyl]-2-furyl]methyl]propan-1-amine N-[[3-[[4-[(1S)-1-methylpropyl]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) 2.46 7.75 -91.48 3 4 2 37 295.471 8 ↓
Hi High (pH 8-9.5) 2.46 5.4 -36.06 2 4 1 36 294.463 8 ↓

Parameters Provided:

ring.id = 28940
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 = 28940 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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