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Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
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Analogs

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Popular Name: 3-(1-ethylhexyl)-1-(2-furylmethyl)-1-(1-methyl-4-piperidyl)-thiourea 3-(1-ethylhexyl)-1-(2-furylmethy…

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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) 4.92 12.52 -44.75 2 4 1 33 366.595 11 ↓

Analogs

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Popular Name: 3-(1-ethylhexyl)-1-(2-furylmethyl)-1-(1-methyl-4-piperidyl)-thiourea 3-(1-ethylhexyl)-1-(2-furylmethy…

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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) 4.92 12.54 -44.92 2 4 1 33 366.595 11 ↓

Analogs

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Popular Name: N-[(5-bromo-2-furyl)methyl]-1-ethylsulfonyl-piperidin-4-amine N-[(5-bromo-2-furyl)methyl]-1-et…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.86 3.92 -54.97 2 5 1 67 352.274 5 ↓

Analogs

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Popular Name: N-[[3-(ethylaminomethyl)-2-furyl]methyl]-N,1-dimethyl-piperidin-4-amine N-[[3-(ethylaminomethyl)-2-furyl…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.28 5.53 -90.95 3 4 2 37 267.417 6 ↓
Mid Mid (pH 6-8) 1.28 7.95 -187.28 4 4 3 39 268.425 6 ↓
Mid Mid (pH 6-8) 1.28 5.54 -107.28 3 4 2 37 267.417 6 ↓

Analogs

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Popular Name: N-[[3-[(tert-butylamino)methyl]-2-furyl]methyl]-N,1-dimethyl-piperidin-4-amine N-[[3-[(tert-butylamino)methyl]-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.09 6.47 -88.11 3 4 2 37 295.471 6 ↓
Mid Mid (pH 6-8) 2.09 8.87 -185.78 4 4 3 39 296.479 6 ↓
Mid Mid (pH 6-8) 2.09 6.46 -104.19 3 4 2 37 295.471 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-ethyl-N-methyl-N-[[3-(methylaminomethyl)-2-furyl]methyl]piperidin-4-amine 1-ethyl-N-methyl-N-[[3-(methylam…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.28 5.44 -85.77 3 4 2 37 267.417 6 ↓
Mid Mid (pH 6-8) 1.28 7.74 -187.68 4 4 3 39 268.425 6 ↓
Mid Mid (pH 6-8) 1.28 5.49 -107.05 3 4 2 37 267.417 6 ↓

Analogs

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Popular Name: 1-ethyl-N-[[3-(ethylaminomethyl)-2-furyl]methyl]-N-methyl-piperidin-4-amine 1-ethyl-N-[[3-(ethylaminomethyl)…

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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) 1.66 6.5 -87.99 3 4 2 37 281.444 7 ↓
Mid Mid (pH 6-8) 1.66 8.98 -195.46 4 4 3 39 282.452 7 ↓
Mid Mid (pH 6-8) 1.66 6.73 -105.48 3 4 2 37 281.444 7 ↓

Analogs

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Popular Name: 1-ethyl-N-methyl-N-[[3-(propylaminomethyl)-2-furyl]methyl]piperidin-4-amine 1-ethyl-N-methyl-N-[[3-(propylam…

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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 6.94 -91.93 3 4 2 37 295.471 8 ↓
Mid Mid (pH 6-8) 2.16 7.1 -109.14 3 4 2 37 295.471 8 ↓
Mid Mid (pH 6-8) 2.16 9.35 -190.86 4 4 3 39 296.479 8 ↓

Analogs

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Popular Name: 1-ethyl-N-[[3-[(isopropylamino)methyl]-2-furyl]methyl]-N-methyl-piperidin-4-amine 1-ethyl-N-[[3-[(isopropylamino)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) 1.95 6.83 -84.01 3 4 2 37 295.471 7 ↓
Mid Mid (pH 6-8) 1.95 9.12 -186.75 4 4 3 39 296.479 7 ↓
Mid Mid (pH 6-8) 1.95 6.87 -104.94 3 4 2 37 295.471 7 ↓

Analogs

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Popular Name: 1-ethyl-N-methyl-N-[[5-methyl-4-(methylaminomethyl)-2-furyl]methyl]piperidin-4-amine 1-ethyl-N-methyl-N-[[5-methyl-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) 1.50 6.47 -79.93 3 4 2 37 281.444 6 ↓
Mid Mid (pH 6-8) 1.50 8.95 -168.61 4 4 3 39 282.452 6 ↓
Mid Mid (pH 6-8) 1.50 6.7 -91.1 3 4 2 37 281.444 6 ↓

Analogs

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Popular Name: 1-ethyl-N-[[4-(ethylaminomethyl)-5-methyl-2-furyl]methyl]-N-methyl-piperidin-4-amine 1-ethyl-N-[[4-(ethylaminomethyl)…

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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 7.33 -79.15 3 4 2 37 295.471 7 ↓
Mid Mid (pH 6-8) 1.88 9.82 -168.5 4 4 3 39 296.479 7 ↓
Mid Mid (pH 6-8) 1.88 7.57 -90.74 3 4 2 37 295.471 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-ethyl-N-methyl-N-[[5-(methylaminomethyl)-2-furyl]methyl]piperidin-4-amine 1-ethyl-N-methyl-N-[[5-(methylam…

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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) 1.59 5.83 -80.73 3 4 2 37 267.417 6 ↓
Mid Mid (pH 6-8) 1.59 8.31 -165.16 4 4 3 39 268.425 6 ↓
Mid Mid (pH 6-8) 1.59 6.06 -90.26 3 4 2 37 267.417 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-ethyl-N-[[5-(ethylaminomethyl)-2-furyl]methyl]-N-methyl-piperidin-4-amine 1-ethyl-N-[[5-(ethylaminomethyl)…

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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) 1.97 6.68 -80.12 3 4 2 37 281.444 7 ↓
Mid Mid (pH 6-8) 1.97 9.17 -165.41 4 4 3 39 282.452 7 ↓
Mid Mid (pH 6-8) 1.97 6.92 -90.12 3 4 2 37 281.444 7 ↓

Analogs

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Popular Name: 1-ethyl-N-methyl-N-[[5-(propylaminomethyl)-2-furyl]methyl]piperidin-4-amine 1-ethyl-N-methyl-N-[[5-(propylam…

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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) 2.47 7.43 -81.14 3 4 2 37 295.471 8 ↓
Mid Mid (pH 6-8) 2.47 9.92 -167.12 4 4 3 39 296.479 8 ↓
Mid Mid (pH 6-8) 2.47 7.67 -91.59 3 4 2 37 295.471 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-ethyl-N-[[5-[(isopropylamino)methyl]-2-furyl]methyl]-N-methyl-piperidin-4-amine 1-ethyl-N-[[5-[(isopropylamino)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) 2.27 7.2 -78.65 3 4 2 37 295.471 7 ↓
Mid Mid (pH 6-8) 2.27 9.69 -164.6 4 4 3 39 296.479 7 ↓
Mid Mid (pH 6-8) 2.27 7.44 -89.17 3 4 2 37 295.471 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-(aminomethyl)-2-furyl]methyl]-1-ethyl-N-methyl-piperidin-4-amine N-[[5-(aminomethyl)-2-furyl]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) 1.22 3.95 -85.98 4 4 2 48 253.39 5 ↓
Mid Mid (pH 6-8) 1.22 6.43 -169.65 5 4 3 50 254.398 5 ↓
Mid Mid (pH 6-8) 1.22 4.19 -95.26 4 4 2 48 253.39 5 ↓

Analogs

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Popular Name: N-[[4-(aminomethyl)-5-methyl-2-furyl]methyl]-1-ethyl-N-methyl-piperidin-4-amine N-[[4-(aminomethyl)-5-methyl-2-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) 1.13 4.6 -84.99 4 4 2 48 267.417 5 ↓
Hi High (pH 8-9.5) 1.13 4.16 -36.16 3 4 1 47 266.409 5 ↓
Mid Mid (pH 6-8) 1.13 7.07 -173.07 5 4 3 50 268.425 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[3-(aminomethyl)-2-furyl]methyl]-1-ethyl-N-methyl-piperidin-4-amine N-[[3-(aminomethyl)-2-furyl]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) 0.91 3.57 -90.9 4 4 2 48 253.39 5 ↓
Hi High (pH 8-9.5) 0.91 3.15 -34.84 3 4 1 47 252.382 5 ↓
Mid Mid (pH 6-8) 0.91 5.87 -192.78 5 4 3 50 254.398 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-(aminomethyl)-4-methyl-2-furyl]methyl]-1-ethyl-N-methyl-piperidin-4-amine N-[[5-(aminomethyl)-4-methyl-2-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) 1.59 4.54 -86.07 4 4 2 48 267.417 5 ↓
Mid Mid (pH 6-8) 1.59 7.02 -169.85 5 4 3 50 268.425 5 ↓
Mid Mid (pH 6-8) 1.59 4.78 -95.22 4 4 2 48 267.417 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[4-(aminomethyl)-2-furyl]methyl]-1-ethyl-N-methyl-piperidin-4-amine N-[[4-(aminomethyl)-2-furyl]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) 0.91 3.79 -84.42 4 4 2 48 253.39 5 ↓
Hi High (pH 8-9.5) 0.91 3.37 -36.05 3 4 1 47 252.382 5 ↓
Mid Mid (pH 6-8) 0.91 6.27 -170.24 5 4 3 50 254.398 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-ethyl-N-methyl-N-[[4-(methylaminomethyl)-2-furyl]methyl]piperidin-4-amine 1-ethyl-N-methyl-N-[[4-(methylam…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.28 5.66 -79.55 3 4 2 37 267.417 6 ↓
Mid Mid (pH 6-8) 1.28 8.14 -166.07 4 4 3 39 268.425 6 ↓
Mid Mid (pH 6-8) 1.28 5.89 -89.66 3 4 2 37 267.417 6 ↓

Analogs

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Popular Name: 1-ethyl-N-[[4-(ethylaminomethyl)-2-furyl]methyl]-N-methyl-piperidin-4-amine 1-ethyl-N-[[4-(ethylaminomethyl)…

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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) 1.66 6.6 -78.86 3 4 2 37 281.444 7 ↓
Mid Mid (pH 6-8) 1.66 8.9 -166.91 4 4 3 39 282.452 7 ↓
Mid Mid (pH 6-8) 1.66 6.65 -92.82 3 4 2 37 281.444 7 ↓

Analogs

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Popular Name: 1-ethyl-N-methyl-N-[[4-(propylaminomethyl)-2-furyl]methyl]piperidin-4-amine 1-ethyl-N-methyl-N-[[4-(propylam…

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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 7.35 -79.92 3 4 2 37 295.471 8 ↓
Mid Mid (pH 6-8) 2.16 9.65 -168.87 4 4 3 39 296.479 8 ↓
Mid Mid (pH 6-8) 2.16 7.4 -94.37 3 4 2 37 295.471 8 ↓

Analogs

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Popular Name: 1-ethyl-N-[[4-[(isopropylamino)methyl]-2-furyl]methyl]-N-methyl-piperidin-4-amine 1-ethyl-N-[[4-[(isopropylamino)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) 1.95 7.04 -77.85 3 4 2 37 295.471 7 ↓
Mid Mid (pH 6-8) 1.95 9.53 -166.22 4 4 3 39 296.479 7 ↓
Mid Mid (pH 6-8) 1.95 7.27 -88.84 3 4 2 37 295.471 7 ↓

Analogs

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Popular Name: 1-ethyl-N-methyl-N-[[4-methyl-5-(methylaminomethyl)-2-furyl]methyl]piperidin-4-amine 1-ethyl-N-methyl-N-[[4-methyl-5-…

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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) 1.97 6.41 -80.69 3 4 2 37 281.444 6 ↓
Mid Mid (pH 6-8) 1.97 8.9 -165.19 4 4 3 39 282.452 6 ↓
Mid Mid (pH 6-8) 1.97 6.65 -90.13 3 4 2 37 281.444 6 ↓

Analogs

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Popular Name: 1-ethyl-N-[[5-(ethylaminomethyl)-4-methyl-2-furyl]methyl]-N-methyl-piperidin-4-amine 1-ethyl-N-[[5-(ethylaminomethyl)…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.35 7.29 -80.18 3 4 2 37 295.471 7 ↓
Mid Mid (pH 6-8) 2.35 9.79 -165.49 4 4 3 39 296.479 7 ↓
Mid Mid (pH 6-8) 2.35 7.54 -90.02 3 4 2 37 295.471 7 ↓

Analogs

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Popular Name: 2-[4-(2-furylmethylamino)-1-piperidyl]-N,N-dimethyl-acetamide 2-[4-(2-furylmethylamino)-1-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) 0.08 3.72 -44.07 2 5 1 53 266.365 5 ↓
Mid Mid (pH 6-8) 0.08 5.91 -110.02 3 5 2 54 267.373 5 ↓

Analogs

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Popular Name: N-(2-furylmethyl)-1-prop-2-ynyl-piperidin-4-amine N-(2-furylmethyl)-1-prop-2-ynyl-…

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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 4.55 -40.78 2 3 1 33 219.308 4 ↓

Analogs

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Popular Name: N-(2-furylmethyl)-1-(3-methylbut-2-enyl)piperidin-4-amine N-(2-furylmethyl)-1-(3-methylbut…

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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) 2.85 7.08 -35.35 2 3 1 30 249.378 5 ↓
Mid Mid (pH 6-8) 2.85 6.02 -38.86 2 3 1 33 249.378 5 ↓
Lo Low (pH 4.5-6) 2.85 8.27 -106.07 3 3 2 34 250.386 5 ↓

Analogs

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Popular Name: 4-(2-furylmethylamino)piperidine-1-carboxamide 4-(2-furylmethylamino)piperidine…

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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 2.04 -50.32 4 5 1 76 224.284 3 ↓

Analogs

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Popular Name: N-(2-furylmethyl)-1-(2,2,2-trifluoroethyl)piperidin-4-amine N-(2-furylmethyl)-1-(2,2,2-trifl…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.10 4.58 -41.89 2 3 1 33 263.283 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) 1.71 6.08 -65.93 2 8 1 105 298.319 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) 2.83 6.58 -52.76 2 5 1 59 379.218 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) 2.36 7.43 -52.14 2 5 1 59 313.443 7 ↓

Analogs

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Popular Name: 2,2,6,6-tetramethyl-N-[(5-nitro-2-furyl)methyl]piperidin-4-amine 2,2,6,6-tetramethyl-N-[(5-nitro-…

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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) 2.63 5.47 -53.1 3 6 1 88 282.364 4 ↓
Mid Mid (pH 6-8) 2.63 5.19 -40.98 3 6 1 88 282.364 4 ↓
Mid Mid (pH 6-8) 2.63 6.39 -121.22 4 6 2 92 283.372 4 ↓

Analogs

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Popular Name: N-[(5-iodo-2-furyl)methyl]-2,2,6,6-tetramethyl-piperidin-4-amine N-[(5-iodo-2-furyl)methyl]-2,2,6…

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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) 3.75 5.97 -40.95 3 3 1 42 363.263 3 ↓
Mid Mid (pH 6-8) 3.75 5.69 -34.17 3 3 1 42 363.263 3 ↓
Mid Mid (pH 6-8) 3.75 6.89 -106.23 4 3 2 46 364.271 3 ↓

Analogs

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Popular Name: 2,2,6,6-tetramethyl-N-[[5-(methylsulfanylmethyl)-2-furyl]methyl]piperidin-4-amine 2,2,6,6-tetramethyl-N-[[5-(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) 3.28 6.93 -40.93 3 3 1 42 297.488 5 ↓
Mid Mid (pH 6-8) 3.28 6.55 -35.61 3 3 1 42 297.488 5 ↓
Mid Mid (pH 6-8) 3.28 7.73 -104.71 4 3 2 46 298.496 5 ↓

Analogs

37786428
37786428

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Popular Name: 1-isopropyl-N-[(5-nitro-2-furyl)methyl]piperidin-4-amine 1-isopropyl-N-[(5-nitro-2-furyl)…

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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 6.32 -39.93 2 6 1 75 268.337 5 ↓
Mid Mid (pH 6-8) 1.93 5.32 -53.66 2 6 1 79 268.337 5 ↓
Lo Low (pH 4.5-6) 1.93 7.51 -121.48 3 6 2 80 269.345 5 ↓

Analogs

37786431
37786431

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Popular Name: N-[(5-iodo-2-furyl)methyl]-1-isopropyl-piperidin-4-amine N-[(5-iodo-2-furyl)methyl]-1-iso…

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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) 3.05 6.82 -33.35 2 3 1 30 349.236 4 ↓
Mid Mid (pH 6-8) 3.05 5.81 -41.29 2 3 1 33 349.236 4 ↓
Lo Low (pH 4.5-6) 3.05 8.01 -107.1 3 3 2 34 350.244 4 ↓

Analogs

37786485
37786485
37996781
37996781
37997670
37997670
37997671
37997671

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Popular Name: 1-isopropyl-N-[[5-(methylsulfanylmethyl)-2-furyl]methyl]piperidin-4-amine 1-isopropyl-N-[[5-(methylsulfany…

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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) 2.58 7.66 -34.66 2 3 1 30 283.461 6 ↓
Mid Mid (pH 6-8) 2.58 6.66 -40.9 2 3 1 33 283.461 6 ↓
Lo Low (pH 4.5-6) 2.58 8.86 -106.3 3 3 2 34 284.469 6 ↓

Analogs

37786428
37786428

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Popular Name: N-[(5-nitro-2-furyl)methyl]-1-propyl-piperidin-4-amine N-[(5-nitro-2-furyl)methyl]-1-pr…

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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) 2.13 6.54 -41.8 2 6 1 75 268.337 6 ↓
Mid Mid (pH 6-8) 2.13 5.51 -53.82 2 6 1 79 268.337 6 ↓
Lo Low (pH 4.5-6) 2.13 7.73 -123.19 3 6 2 80 269.345 6 ↓

Analogs

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Popular Name: N-[(5-iodo-2-furyl)methyl]-1-propyl-piperidin-4-amine N-[(5-iodo-2-furyl)methyl]-1-pro…

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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) 3.26 7.04 -35.31 2 3 1 30 349.236 5 ↓
Mid Mid (pH 6-8) 3.26 6 -41.41 2 3 1 33 349.236 5 ↓
Lo Low (pH 4.5-6) 3.26 8.23 -108.91 3 3 2 34 350.244 5 ↓

Analogs

37996781
37996781
37997670
37997670
37997671
37997671

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-(methylsulfanylmethyl)-2-furyl]methyl]-1-propyl-piperidin-4-amine N-[[5-(methylsulfanylmethyl)-2-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) 2.79 7.88 -36.67 2 3 1 30 283.461 7 ↓
Mid Mid (pH 6-8) 2.79 6.85 -41.05 2 3 1 33 283.461 7 ↓
Lo Low (pH 4.5-6) 2.79 9.08 -108.18 3 3 2 34 284.469 7 ↓

Analogs

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Popular Name: 1-ethylsulfonyl-N-[(5-nitro-2-furyl)methyl]piperidin-4-amine 1-ethylsulfonyl-N-[(5-nitro-2-fu…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.01 3.83 -66.97 2 8 1 113 318.375 6 ↓

Analogs

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Popular Name: 1-ethylsulfonyl-N-[(5-iodo-2-furyl)methyl]piperidin-4-amine 1-ethylsulfonyl-N-[(5-iodo-2-fur…

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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) 2.13 4.33 -53.78 2 5 1 67 399.274 5 ↓

Analogs

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Popular Name: 1-ethylsulfonyl-N-[[5-(methylsulfanylmethyl)-2-furyl]methyl]piperidin-4-amine 1-ethylsulfonyl-N-[[5-(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) 1.66 5.17 -52.97 2 5 1 67 333.499 7 ↓

Analogs

37786340
37786340

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Popular Name: 1-methyl-N-[(5-methylfuran-2-yl)methyl]piperidin-4-amine 1-methyl-N-[(5-methylfuran-2-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) 1.40 5.26 -36.53 2 3 1 30 209.313 3 ↓
Mid Mid (pH 6-8) 1.40 4.06 -38.09 2 3 1 33 209.313 3 ↓
Lo Low (pH 4.5-6) 1.40 6.45 -103.22 3 3 2 34 210.321 3 ↓

Analogs

37860313
37860313

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Popular Name: N-[(5-bromo-2-furyl)methyl]-1-methyl-piperidin-4-amine N-[(5-bromo-2-furyl)methyl]-1-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) 2.11 5.16 -35.89 2 3 1 30 274.182 3 ↓
Mid Mid (pH 6-8) 2.11 3.97 -41.84 2 3 1 33 274.182 3 ↓
Lo Low (pH 4.5-6) 2.11 6.35 -106.96 3 3 2 34 275.19 3 ↓

Analogs

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Popular Name: N-[(1S)-1-(2-furyl)ethyl]-1-methyl-piperidin-4-amine N-[(1S)-1-(2-furyl)ethyl]-1-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) 1.73 5.1 -35.67 2 3 1 30 209.313 3 ↓
Mid Mid (pH 6-8) 1.73 3.74 -35.07 2 3 1 33 209.313 3 ↓
Lo Low (pH 4.5-6) 1.73 6.13 -100.63 3 3 2 34 210.321 3 ↓

Analogs

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Popular Name: N-[(1R)-1-(2-furyl)ethyl]-1-methyl-piperidin-4-amine N-[(1R)-1-(2-furyl)ethyl]-1-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) 1.73 5.11 -35.92 2 3 1 30 209.313 3 ↓
Mid Mid (pH 6-8) 1.73 3.74 -35.04 2 3 1 33 209.313 3 ↓
Lo Low (pH 4.5-6) 1.73 6.13 -100.65 3 3 2 34 210.321 3 ↓

Parameters Provided:

ring.id = 3111
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 = 3111 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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