UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (3R)-1-(2-furylmethyl)-3-methyl-piperazine (3R)-1-(2-furylmethyl)-3-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) 0.98 2.45 -37.54 2 3 1 33 181.259 2 ↓
Hi High (pH 8-9.5) 0.98 1.17 -3.75 1 3 0 28 180.251 2 ↓

Analogs

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Popular Name: (3S)-1-(2-furylmethyl)-3-methyl-piperazine (3S)-1-(2-furylmethyl)-3-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) 0.98 2.54 -36.97 2 3 1 33 181.259 2 ↓
Hi High (pH 8-9.5) 0.98 1.27 -3.53 1 3 0 28 180.251 2 ↓

Analogs

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Popular Name: 1-[(3-methyl-2-furyl)methyl]piperazine 1-[(3-methyl-2-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) 0.67 2.5 -39.68 2 3 1 33 181.259 2 ↓
Hi High (pH 8-9.5) 0.67 1.16 -4.04 1 3 0 28 180.251 2 ↓

Analogs

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Popular Name: (2R)-4-amino-1-[4-(2-furylmethyl)piperazin-1-yl]butan-2-ol (2R)-4-amino-1-[4-(2-furylmethyl…

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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 0.48 -88.69 5 5 2 69 255.362 6 ↓
Mid Mid (pH 6-8) -1.05 -1.81 -46.27 4 5 1 67 254.354 6 ↓

Analogs

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Popular Name: (2S)-4-amino-1-[4-(2-furylmethyl)piperazin-1-yl]butan-2-ol (2S)-4-amino-1-[4-(2-furylmethyl…

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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 0.51 -88.06 5 5 2 69 255.362 6 ↓
Mid Mid (pH 6-8) -1.05 -1.78 -45.95 4 5 1 67 254.354 6 ↓

Analogs

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Popular Name: 1-[(2S)-4-(2-furylmethyl)-2-isopropyl-piperazin-1-yl]-2,2-dimethyl-propan-1-one 1-[(2S)-4-(2-furylmethyl)-2-isop…

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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) 3.02 6.15 -6.27 0 4 0 37 292.423 4 ↓

Analogs

11822634
11822634

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Popular Name: 5-[(1R)-1-(4-acetylpiperazin-1-yl)ethyl]furan-2-carboxylic 5-[(1R)-1-(4-acetylpiperazin-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) 0.62 1 -65.13 1 6 0 78 266.297 3 ↓

Analogs

11822630
11822630

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Popular Name: 5-[(1S)-1-(4-acetylpiperazin-1-yl)ethyl]furan-2-carboxylic 5-[(1S)-1-(4-acetylpiperazin-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) 0.62 0.91 -65.88 1 6 0 78 266.297 3 ↓

Analogs

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Popular Name: 1-ethyl-4-[(5-nitro-2-furyl)methyl]piperazine 1-ethyl-4-[(5-nitro-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) 1.35 5.27 -49.97 1 6 1 67 240.283 4 ↓
Hi High (pH 8-9.5) 1.35 2.88 -7.96 0 6 0 65 239.275 4 ↓
Mid Mid (pH 6-8) 1.35 5.25 -40.93 1 6 1 67 240.283 4 ↓

Analogs

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Popular Name: (2R,5R)-1-(2-furylmethyl)-2,5-dimethyl-piperazine (2R,5R)-1-(2-furylmethyl)-2,5-di…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.30 3 -36.92 2 3 1 33 195.286 2 ↓
Hi High (pH 8-9.5) 1.30 1.74 -3.42 1 3 0 28 194.278 2 ↓

Analogs

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Popular Name: (2S,5R)-1-(2-furylmethyl)-2,5-dimethyl-piperazine (2S,5R)-1-(2-furylmethyl)-2,5-di…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.30 3.1 -37.38 2 3 1 33 195.286 2 ↓
Hi High (pH 8-9.5) 1.30 1.83 -3.43 1 3 0 28 194.278 2 ↓

Analogs

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Popular Name: (2R,5S)-1-(2-furylmethyl)-2,5-dimethyl-piperazine (2R,5S)-1-(2-furylmethyl)-2,5-di…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.30 3.01 -37.94 2 3 1 33 195.286 2 ↓
Hi High (pH 8-9.5) 1.30 1.75 -3.74 1 3 0 28 194.278 2 ↓

Analogs

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Popular Name: (2S,5S)-1-(2-furylmethyl)-2,5-dimethyl-piperazine (2S,5S)-1-(2-furylmethyl)-2,5-di…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.30 2.91 -37.15 2 3 1 33 195.286 2 ↓
Hi High (pH 8-9.5) 1.30 1.8 -3.51 1 3 0 28 194.278 2 ↓

Analogs

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Popular Name: 1-(2-furylmethyl)-2,2-dimethyl-piperazine 1-(2-furylmethyl)-2,2-dimethyl-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) 1.10 2.74 -39.41 2 3 1 33 195.286 2 ↓
Hi High (pH 8-9.5) 1.10 1.56 -3.5 1 3 0 28 194.278 2 ↓

Analogs

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Popular Name: (2R)-1-(2-furylmethyl)-2-isopropyl-piperazine (2R)-1-(2-furylmethyl)-2-isoprop…

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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 3.9 -40.66 2 3 1 33 209.313 3 ↓

Analogs

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Popular Name: (2S)-1-(2-furylmethyl)-2-isopropyl-piperazine (2S)-1-(2-furylmethyl)-2-isoprop…

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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 4.04 -39.78 2 3 1 33 209.313 3 ↓

Analogs

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Popular Name: 2-[(2S)-4-(2-furylmethyl)-1-(3-methylbut-2-enyl)piperazin-2-yl]ethanol 2-[(2S)-4-(2-furylmethyl)-1-(3-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) 2.19 4.53 -37.91 2 4 1 41 279.404 6 ↓
Hi High (pH 8-9.5) 2.19 2.27 -5.58 1 4 0 40 278.396 6 ↓
Mid Mid (pH 6-8) 2.19 4.48 -33.88 2 4 1 41 279.404 6 ↓

Analogs

20780539
20780539

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Popular Name: 2-[(2S)-1-isobutyl-4-[(5-methyl-2-furyl)methyl]piperazin-2-yl]ethanol 2-[(2S)-1-isobutyl-4-[(5-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) 1.86 4.5 -34.45 2 4 1 41 281.42 6 ↓
Hi High (pH 8-9.5) 1.86 2.44 -5.57 1 4 0 40 280.412 6 ↓

Analogs

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Popular Name: (2R)-3-chloro-1-[4-(2-furylmethyl)piperazin-1-yl]-2-methyl-propan-1-one (2R)-3-chloro-1-[4-(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) 1.56 4.9 -8.13 0 4 0 37 270.76 4 ↓
Mid Mid (pH 6-8) 1.56 7.13 -46.15 1 4 1 38 271.768 4 ↓

Analogs

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Popular Name: (2S)-3-chloro-1-[4-(2-furylmethyl)piperazin-1-yl]-2-methyl-propan-1-one (2S)-3-chloro-1-[4-(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) 1.56 4.95 -8.4 0 4 0 37 270.76 4 ↓
Mid Mid (pH 6-8) 1.56 7.18 -46.25 1 4 1 38 271.768 4 ↓

Analogs

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Popular Name: (2R,5R)-1-(2-furylmethyl)-2-isopropyl-5-methyl-piperazine (2R,5R)-1-(2-furylmethyl)-2-isop…

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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) 2.08 4.83 -39.61 2 3 1 33 223.34 3 ↓

Analogs

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Popular Name: (2R,5S)-1-(2-furylmethyl)-2-isopropyl-5-methyl-piperazine (2R,5S)-1-(2-furylmethyl)-2-isop…

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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) 2.08 4.57 -38.37 2 3 1 33 223.34 3 ↓

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) 1.91 6.43 -44.67 1 5 1 47 303.329 6 ↓
Mid Mid (pH 6-8) 1.91 4.16 -9.07 0 5 0 46 302.321 6 ↓

Analogs

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Popular Name: 3-(ethylamino)-1-[4-(2-furylmethyl)piperazin-1-yl]propan-1-one 3-(ethylamino)-1-[4-(2-furylmeth…

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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) 0.29 4 -47.29 2 5 1 53 266.365 6 ↓
Mid Mid (pH 6-8) 0.29 6.21 -100.86 3 5 2 54 267.373 6 ↓

Analogs

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Popular Name: 2-(ethylamino)-1-[4-(2-furylmethyl)piperazin-1-yl]-2-methyl-propan-1-one 2-(ethylamino)-1-[4-(2-furylmeth…

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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 3.8 -38.21 2 5 1 53 280.392 5 ↓
Hi High (pH 8-9.5) 1.18 3.87 -7.92 1 5 0 49 279.384 5 ↓
Mid Mid (pH 6-8) 1.18 6.02 -95.27 3 5 2 54 281.4 5 ↓

Analogs

40923234
40923234

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Popular Name: 1-[4-(2-furylmethyl)piperazin-1-yl]-2-methyl-2-(methylamino)propan-1-one 1-[4-(2-furylmethyl)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) 0.81 2.97 -39.38 2 5 1 53 266.365 4 ↓
Hi High (pH 8-9.5) 0.81 3.09 -7.22 1 5 0 49 265.357 4 ↓
Mid Mid (pH 6-8) 0.81 5.2 -95.36 3 5 2 54 267.373 4 ↓

Analogs

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Popular Name: (2S)-2-bromo-1-[4-(2-furylmethyl)piperazin-1-yl]butan-1-one (2S)-2-bromo-1-[4-(2-furylmethyl…

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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) 1.81 5.07 -8.59 0 4 0 37 315.211 4 ↓
Mid Mid (pH 6-8) 1.81 7.3 -45.33 1 4 1 38 316.219 4 ↓

Analogs

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Popular Name: (2R)-2-bromo-1-[4-(2-furylmethyl)piperazin-1-yl]butan-1-one (2R)-2-bromo-1-[4-(2-furylmethyl…

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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) 1.81 5.17 -8.94 0 4 0 37 315.211 4 ↓
Mid Mid (pH 6-8) 1.81 7.39 -45.73 1 4 1 38 316.219 4 ↓

Analogs

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Popular Name: N-methyl-1-[2-[(4-methylpiperazin-1-yl)methyl]-3-furyl]methanamine N-methyl-1-[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) 0.38 3.58 -94.45 3 4 2 37 225.336 4 ↓
Hi High (pH 8-9.5) 0.38 1.22 -40.04 2 4 1 36 224.328 4 ↓

Analogs

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Popular Name: N-[[2-[(4-methylpiperazin-1-yl)methyl]-3-furyl]methyl]ethanamine N-[[2-[(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 4.45 -94.31 3 4 2 37 239.363 5 ↓
Hi High (pH 8-9.5) 0.75 2.09 -38.93 2 4 1 36 238.355 5 ↓

Analogs

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Popular Name: N-[[2-[(4-methylpiperazin-1-yl)methyl]-3-furyl]methyl]propan-1-amine N-[[2-[(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 5.2 -95.55 3 4 2 37 253.39 6 ↓
Hi High (pH 8-9.5) 1.25 2.84 -39.74 2 4 1 36 252.382 6 ↓

Analogs

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Popular Name: N-[[2-[(4-methylpiperazin-1-yl)methyl]-3-furyl]methyl]propan-2-amine N-[[2-[(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 4.96 -93.24 3 4 2 37 253.39 5 ↓
Hi High (pH 8-9.5) 1.05 2.59 -37.25 2 4 1 36 252.382 5 ↓

Analogs

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Popular Name: 2-methyl-N-[[2-[(4-methylpiperazin-1-yl)methyl]-3-furyl]methyl]propan-2-amine 2-methyl-N-[[2-[(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 5.38 -91.16 3 4 2 37 267.417 5 ↓
Hi High (pH 8-9.5) 1.56 3.02 -35.44 2 4 1 36 266.409 5 ↓

Analogs

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Popular Name: 2-methyl-N-[[2-[(4-methylpiperazin-1-yl)methyl]-3-furyl]methyl]propan-1-amine 2-methyl-N-[[2-[(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 5.88 -95.82 3 4 2 37 267.417 6 ↓
Hi High (pH 8-9.5) 1.50 3.52 -39.51 2 4 1 36 266.409 6 ↓

Analogs

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Popular Name: [2-[(4-methylpiperazin-1-yl)methyl]-3-furyl]methanamine [2-[(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 1.71 -99.76 4 4 2 48 211.309 3 ↓
Hi High (pH 8-9.5) 0.00 -0.65 -45.64 3 4 1 47 210.301 3 ↓

Analogs

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Popular Name: N-[[2-[(4-propylpiperazin-1-yl)methyl]-3-furyl]methyl]propan-1-amine N-[[2-[(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) 2.13 6.62 -96.44 3 4 2 37 281.444 8 ↓
Hi High (pH 8-9.5) 2.13 4.37 -39.56 2 4 1 36 280.436 8 ↓

Analogs

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Popular Name: 2-methyl-N-[[2-[(4-propylpiperazin-1-yl)methyl]-3-furyl]methyl]propan-2-amine 2-methyl-N-[[2-[(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) 2.44 7.21 -85.07 3 4 2 37 295.471 7 ↓
Hi High (pH 8-9.5) 2.44 4.96 -34.97 2 4 1 36 294.463 7 ↓

Analogs

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

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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 5.51 -81.48 3 4 2 37 253.39 6 ↓
Hi High (pH 8-9.5) 1.57 3.24 -38.48 2 4 1 36 252.382 6 ↓

Analogs

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Popular Name: N-[[5-[(4-propylpiperazin-1-yl)methyl]-2-furyl]methyl]propan-1-amine N-[[5-[(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) 2.44 7.12 -82.18 3 4 2 37 281.444 8 ↓
Hi High (pH 8-9.5) 2.44 4.85 -38.41 2 4 1 36 280.436 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [5-[(4-propylpiperazin-1-yl)methyl]-2-furyl]methanamine [5-[(4-propylpiperazin-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) 1.19 3.64 -86.53 4 4 2 48 239.363 5 ↓
Hi High (pH 8-9.5) 1.19 1.37 -43.98 3 4 1 47 238.355 5 ↓

Analogs

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Popular Name: [2-[(4-propylpiperazin-1-yl)methyl]-3-furyl]methanamine [2-[(4-propylpiperazin-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) 0.88 3.13 -100.6 4 4 2 48 239.363 5 ↓
Hi High (pH 8-9.5) 0.88 0.87 -45.48 3 4 1 47 238.355 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [5-[(4-propylpiperazin-1-yl)methyl]-3-furyl]methanamine [5-[(4-propylpiperazin-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) 0.88 3.47 -88.39 4 4 2 48 239.363 5 ↓
Hi High (pH 8-9.5) 0.88 1.2 -44.41 3 4 1 47 238.355 5 ↓

Analogs

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Popular Name: 1-[2-[(4-ethylpiperazin-1-yl)methyl]-3-furyl]-N-methyl-methanamine 1-[2-[(4-ethylpiperazin-1-yl)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) 0.75 4.66 -86.77 3 4 2 37 239.363 5 ↓
Hi High (pH 8-9.5) 0.75 2.38 -39.32 2 4 1 36 238.355 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[2-[(4-ethylpiperazin-1-yl)methyl]-3-furyl]methyl]ethanamine N-[[2-[(4-ethylpiperazin-1-yl)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) 1.13 5.13 -93.78 3 4 2 37 253.39 6 ↓
Hi High (pH 8-9.5) 1.13 2.86 -38.83 2 4 1 36 252.382 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[2-[(4-ethylpiperazin-1-yl)methyl]-3-furyl]methyl]propan-1-amine N-[[2-[(4-ethylpiperazin-1-yl)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) 1.63 5.88 -95.13 3 4 2 37 267.417 7 ↓
Hi High (pH 8-9.5) 1.63 3.61 -39.6 2 4 1 36 266.409 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[2-[(4-ethylpiperazin-1-yl)methyl]-3-furyl]methyl]propan-2-amine N-[[2-[(4-ethylpiperazin-1-yl)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) 1.43 6.05 -84.85 3 4 2 37 267.417 6 ↓
Hi High (pH 8-9.5) 1.43 3.76 -36.76 2 4 1 36 266.409 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[2-[(4-ethylpiperazin-1-yl)methyl]-3-furyl]methyl]-2-methyl-propan-2-amine N-[[2-[(4-ethylpiperazin-1-yl)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) 1.94 6.45 -83.93 3 4 2 37 281.444 6 ↓
Hi High (pH 8-9.5) 1.94 4.18 -35.01 2 4 1 36 280.436 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[2-[(4-ethylpiperazin-1-yl)methyl]-3-furyl]methyl]-2-methyl-propan-1-amine N-[[2-[(4-ethylpiperazin-1-yl)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) 1.88 6.58 -95.97 3 4 2 37 281.444 7 ↓
Hi High (pH 8-9.5) 1.88 4.31 -39.45 2 4 1 36 280.436 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [2-[(4-ethylpiperazin-1-yl)methyl]-3-furyl]methanamine [2-[(4-ethylpiperazin-1-yl)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) 0.38 2.39 -99.23 4 4 2 48 225.336 4 ↓
Hi High (pH 8-9.5) 0.38 0.12 -45.53 3 4 1 47 224.328 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-[(4-isopropylpiperazin-1-yl)methyl]-3-furyl]-N-methyl-methanamine 1-[2-[(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 5.17 -86.22 3 4 2 37 253.39 5 ↓
Hi High (pH 8-9.5) 1.05 2.75 -39.19 2 4 1 36 252.382 5 ↓
Hi High (pH 8-9.5) 1.05 5.03 -106.01 3 4 2 37 253.39 5 ↓

Parameters Provided:

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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 = 25890 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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