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ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (2S)-N-(3-methoxypropyl)-N-methyl-1-(4-piperidyl)pyrrolidine-2-carboxamide (2S)-N-(3-methoxypropyl)-N-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) 0.16 3.26 -42.36 2 5 1 49 284.424 6 ↓

Analogs

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Popular Name: (2R)-N-(3-methoxypropyl)-N-methyl-1-(4-piperidyl)pyrrolidine-2-carboxamide (2R)-N-(3-methoxypropyl)-N-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) 0.16 3.49 -43.94 2 5 1 49 284.424 6 ↓

Analogs

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Popular Name: (2R)-1-[1-(2-methoxyacetyl)-4-piperidyl]pyrrolidine-2-carboxylic (2R)-1-[1-(2-methoxyacetyl)-4-pi…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -1.75 6.56 -48.92 1 6 0 74 270.329 4 ↓

Analogs

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Popular Name: (2S)-1-[1-(2-methoxyacetyl)-4-piperidyl]pyrrolidine-2-carboxylic (2S)-1-[1-(2-methoxyacetyl)-4-pi…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -1.75 6.53 -49.78 1 6 0 74 270.329 4 ↓

Analogs

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Popular Name: [(1R)-1,3-dimethylbutyl] [(1R)-1,3-dimethylbutyl]

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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 6.78 -45.38 2 4 1 46 283.436 6 ↓
Hi High (pH 8-9.5) 2.44 5.44 -5.88 1 4 0 42 282.428 6 ↓
Mid Mid (pH 6-8) 2.44 8.97 -99.02 3 4 2 47 284.444 6 ↓

Analogs

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Popular Name: [(1S)-1,3-dimethylbutyl] [(1S)-1,3-dimethylbutyl]

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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 -41.72 2 4 1 46 283.436 6 ↓
Hi High (pH 8-9.5) 2.44 5.78 -6.52 1 4 0 42 282.428 6 ↓
Mid Mid (pH 6-8) 2.44 8.96 -98.69 3 4 2 47 284.444 6 ↓

Analogs

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Popular Name: [(1R)-1,3-dimethylbutyl] [(1R)-1,3-dimethylbutyl]

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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 7.04 -42.27 2 4 1 46 283.436 6 ↓
Hi High (pH 8-9.5) 2.44 5.69 -5.56 1 4 0 42 282.428 6 ↓
Mid Mid (pH 6-8) 2.44 8.95 -100.82 3 4 2 47 284.444 6 ↓

Analogs

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Popular Name: [(1S)-1,3-dimethylbutyl] [(1S)-1,3-dimethylbutyl]

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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 -41.3 2 4 1 46 283.436 6 ↓
Hi High (pH 8-9.5) 2.44 5.77 -5.54 1 4 0 42 282.428 6 ↓
Mid Mid (pH 6-8) 2.44 8.96 -99.86 3 4 2 47 284.444 6 ↓

Analogs

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Popular Name: [(3R)-1-(2,2,6,6-tetramethyl-4-piperidyl)pyrrolidin-3-yl]methanamine [(3R)-1-(2,2,6,6-tetramethyl-4-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) 1.44 2.43 -84.21 5 3 2 47 241.423 2 ↓
Mid Mid (pH 6-8) 1.44 4.89 -177.22 6 3 3 49 242.431 2 ↓

Analogs

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Popular Name: [(3S)-1-(2,2,6,6-tetramethyl-4-piperidyl)pyrrolidin-3-yl]methanamine [(3S)-1-(2,2,6,6-tetramethyl-4-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) 1.44 2.48 -84.08 5 3 2 47 241.423 2 ↓
Mid Mid (pH 6-8) 1.44 4.9 -176.92 6 3 3 49 242.431 2 ↓

Analogs

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Popular Name: (2R)-3-chloro-2-methyl-1-(4-pyrrolidin-1-yl-1-piperidyl)propan-1-one (2R)-3-chloro-2-methyl-1-(4-pyrr…

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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) 1.84 7.68 -41.33 1 3 1 25 259.801 3 ↓

Analogs

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Popular Name: (2S)-3-chloro-2-methyl-1-(4-pyrrolidin-1-yl-1-piperidyl)propan-1-one (2S)-3-chloro-2-methyl-1-(4-pyrr…

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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) 1.84 7.68 -42.19 1 3 1 25 259.801 3 ↓

Analogs

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Popular Name: N,N-diisopentyl-4-pyrrolidin-1-yl-piperidine-1-sulfonamide N,N-diisopentyl-4-pyrrolidin-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) 3.85 9.57 -41.49 1 5 1 45 374.615 9 ↓

Analogs

43605515
43605515
35011750
35011750

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Popular Name: 3-(ethylamino)-1-(4-pyrrolidin-1-yl-1-piperidyl)propan-1-one 3-(ethylamino)-1-(4-pyrrolidin-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) 0.57 6.68 -91.42 3 4 2 41 255.406 5 ↓

Analogs

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Popular Name: 2-(ethylamino)-2-methyl-1-(4-pyrrolidin-1-yl-1-piperidyl)propan-1-one 2-(ethylamino)-2-methyl-1-(4-pyr…

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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) 1.46 6.49 -85.95 3 4 2 41 269.433 4 ↓
Hi High (pH 8-9.5) 1.46 6.59 -38.23 2 4 1 37 268.425 4 ↓

Analogs

43605745
43605745
43605746
43605746

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Popular Name: (2R)-1-[1-[3-(ethylamino)propanoyl]-4-piperidyl]pyrrolidine-2-carboxylic (2R)-1-[1-[3-(ethylamino)propano…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -1.66 7.23 -73.66 3 6 1 81 298.407 6 ↓

Analogs

43605745
43605745
43605746
43605746

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Popular Name: (2S)-1-[1-[3-(ethylamino)propanoyl]-4-piperidyl]pyrrolidine-2-carboxylic (2S)-1-[1-[3-(ethylamino)propano…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -1.66 7.22 -85.74 3 6 1 81 298.407 6 ↓

Analogs

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Popular Name: 2-methyl-2-(methylamino)-1-(4-pyrrolidin-1-yl-1-piperidyl)propan-1-one 2-methyl-2-(methylamino)-1-(4-py…

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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 5.64 -86.31 3 4 2 41 255.406 3 ↓
Hi High (pH 8-9.5) 1.08 5.75 -38.76 2 4 1 37 254.398 3 ↓

Analogs

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Popular Name: (2R)-1-[1-[2-methyl-2-(methylamino)propanoyl]-4-piperidyl]pyrrolidine-2-carboxylic (2R)-1-[1-[2-methyl-2-(methylami…

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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) -1.14 6.19 -77.12 3 6 1 81 298.407 4 ↓
Hi High (pH 8-9.5) -1.14 6.33 -41.32 2 6 0 77 297.399 4 ↓

Analogs

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Popular Name: (2S)-1-[1-[2-methyl-2-(methylamino)propanoyl]-4-piperidyl]pyrrolidine-2-carboxylic (2S)-1-[1-[2-methyl-2-(methylami…

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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) -1.14 6.2 -78.62 3 6 1 81 298.407 4 ↓
Hi High (pH 8-9.5) -1.14 6.28 -37.06 2 6 0 77 297.399 4 ↓

Analogs

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Popular Name: (2S)-2-bromo-1-(4-pyrrolidin-1-yl-1-piperidyl)butan-1-one (2S)-2-bromo-1-(4-pyrrolidin-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) 2.09 7.85 -41.13 1 3 1 25 304.252 3 ↓

Analogs

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Popular Name: (2R)-2-bromo-1-(4-pyrrolidin-1-yl-1-piperidyl)butan-1-one (2R)-2-bromo-1-(4-pyrrolidin-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) 2.09 7.86 -40.75 1 3 1 25 304.252 3 ↓

Analogs

4241177
4241177
44239374
44239374
44239377
44239377

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Popular Name: 1-{1-[(tert-butoxy)carbonyl]piperidin-4-yl}pyrrolidine-2-carboxylic acid 1-{1-[(tert-butoxy)carbonyl]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) -0.02 7.27 -41.21 1 6 0 74 298.383 4 ↓

Analogs

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Popular Name: (2R)-1-[1-[(2S)-3,3,3-trifluoro-2-hydroxy-propyl]-4-piperidyl]pyrrolidine-2-carboxylic (2R)-1-[1-[(2S)-3,3,3-trifluoro-…

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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 3.7 -37.13 2 5 0 68 310.316 5 ↓
Lo Low (pH 4.5-6) -0.78 5.97 -80.69 3 5 1 69 311.324 5 ↓

Analogs

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Popular Name: (2S)-1-[1-[(2S)-3,3,3-trifluoro-2-hydroxy-propyl]-4-piperidyl]pyrrolidine-2-carboxylic (2S)-1-[1-[(2S)-3,3,3-trifluoro-…

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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 3.75 -36.24 2 5 0 68 310.316 5 ↓
Lo Low (pH 4.5-6) -0.78 6.03 -81.71 3 5 1 69 311.324 5 ↓

Analogs

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Popular Name: (2R)-1-[1-[(2R)-2-hydroxy-3-methoxy-propyl]-4-piperidyl]pyrrolidine-2-carboxylic (2R)-1-[1-[(2R)-2-hydroxy-3-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 2.58 -36.15 2 6 0 77 286.372 6 ↓
Mid Mid (pH 6-8) -1.72 4.88 -82.64 3 6 1 78 287.38 6 ↓

Analogs

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Popular Name: (2R)-1-[1-[(2S)-2-hydroxy-3-methoxy-propyl]-4-piperidyl]pyrrolidine-2-carboxylic (2R)-1-[1-[(2S)-2-hydroxy-3-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 2.66 -38.75 2 6 0 77 286.372 6 ↓
Mid Mid (pH 6-8) -1.72 4.89 -85.77 3 6 1 78 287.38 6 ↓

Analogs

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Popular Name: 5-oxo-N-propyl-5-(4-pyrrolidin-1-yl-1-piperidyl)pentanamide 5-oxo-N-propyl-5-(4-pyrrolidin-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) 1.52 7.32 -52.81 2 5 1 54 310.462 7 ↓

Analogs

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Popular Name: (2R)-2-(dimethylamino)-3-methyl-1-(4-pyrrolidin-1-yl-1-piperidyl)butan-1-one (2R)-2-(dimethylamino)-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) 1.62 8.82 -85.58 2 4 2 29 283.46 4 ↓
Hi High (pH 8-9.5) 1.62 6.85 -42.62 1 4 1 28 282.452 4 ↓

Analogs

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Popular Name: N-[(1S)-1-methyl-2-oxo-2-(4-pyrrolidin-1-yl-1-piperidyl)ethyl]methanesulfonamide N-[(1S)-1-methyl-2-oxo-2-(4-pyrr…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.02 2.48 -53.47 2 6 1 71 304.436 4 ↓

Analogs

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Popular Name: N-[(1R)-1-methyl-2-oxo-2-(4-pyrrolidin-1-yl-1-piperidyl)ethyl]methanesulfonamide N-[(1R)-1-methyl-2-oxo-2-(4-pyrr…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.02 2.51 -52.87 2 6 1 71 304.436 4 ↓

Analogs

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Popular Name: (3S)-1-[4-(aminomethyl)-1-methyl-4-piperidyl]-N,N-dimethyl-pyrrolidin-3-amine (3S)-1-[4-(aminomethyl)-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) -0.21 3.62 -172.95 5 4 3 40 243.419 3 ↓
Hi High (pH 8-9.5) -0.21 0.29 -36.84 3 4 1 37 241.403 3 ↓
Mid Mid (pH 6-8) -0.21 1.23 -104.29 4 4 2 39 242.411 3 ↓

Analogs

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Popular Name: (3R)-1-[4-(aminomethyl)-1-methyl-4-piperidyl]-N,N-dimethyl-pyrrolidin-3-amine (3R)-1-[4-(aminomethyl)-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) -0.21 3.61 -172.69 5 4 3 40 243.419 3 ↓
Hi High (pH 8-9.5) -0.21 0.38 -35.9 3 4 1 37 241.403 3 ↓
Mid Mid (pH 6-8) -0.21 1.22 -104.47 4 4 2 39 242.411 3 ↓

Analogs

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Popular Name: (3S)-1-[4-(aminomethyl)-1-isopropyl-4-piperidyl]-N,N-dimethyl-pyrrolidin-3-amine (3S)-1-[4-(aminomethyl)-1-isopro…

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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) 0.46 4.8 -174.35 5 4 3 40 271.473 4 ↓
Hi High (pH 8-9.5) 0.46 1.47 -34 3 4 1 37 269.457 4 ↓
Mid Mid (pH 6-8) 0.46 2.41 -104.58 4 4 2 39 270.465 4 ↓

Analogs

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Popular Name: (3R)-1-[4-(aminomethyl)-1-isopropyl-4-piperidyl]-N,N-dimethyl-pyrrolidin-3-amine (3R)-1-[4-(aminomethyl)-1-isopro…

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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) 0.46 4.8 -174 5 4 3 40 271.473 4 ↓
Hi High (pH 8-9.5) 0.46 1.48 -33.25 3 4 1 37 269.457 4 ↓
Mid Mid (pH 6-8) 0.46 2.42 -104.65 4 4 2 39 270.465 4 ↓

Analogs

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Popular Name: (3S)-1-[4-(aminomethyl)-1-ethyl-4-piperidyl]-N,N-dimethyl-pyrrolidin-3-amine (3S)-1-[4-(aminomethyl)-1-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) 0.16 4.28 -174.06 5 4 3 40 257.446 4 ↓
Hi High (pH 8-9.5) 0.16 0.95 -35.54 3 4 1 37 255.43 4 ↓
Mid Mid (pH 6-8) 0.16 1.89 -104.99 4 4 2 39 256.438 4 ↓

Analogs

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Popular Name: (3R)-1-[4-(aminomethyl)-1-ethyl-4-piperidyl]-N,N-dimethyl-pyrrolidin-3-amine (3R)-1-[4-(aminomethyl)-1-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) 0.16 4.27 -173.62 5 4 3 40 257.446 4 ↓
Hi High (pH 8-9.5) 0.16 0.96 -34.84 3 4 1 37 255.43 4 ↓
Mid Mid (pH 6-8) 0.16 1.89 -105.05 4 4 2 39 256.438 4 ↓

Analogs

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Popular Name: (3S)-1-[4-(aminomethyl)-1-propyl-4-piperidyl]-N,N-dimethyl-pyrrolidin-3-amine (3S)-1-[4-(aminomethyl)-1-propyl…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.66 5.02 -176.32 5 4 3 40 271.473 5 ↓
Hi High (pH 8-9.5) 0.66 1.69 -36.26 3 4 1 37 269.457 5 ↓
Mid Mid (pH 6-8) 0.66 2.63 -106.56 4 4 2 39 270.465 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[4-(aminomethyl)-1-propyl-4-piperidyl]-N,N-dimethyl-pyrrolidin-3-amine (3R)-1-[4-(aminomethyl)-1-propyl…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.66 5.02 -176.01 5 4 3 40 271.473 5 ↓
Hi High (pH 8-9.5) 0.66 1.7 -35.51 3 4 1 37 269.457 5 ↓
Mid Mid (pH 6-8) 0.66 2.64 -106.62 4 4 2 39 270.465 5 ↓

Analogs

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Popular Name: (3R)-N,N-dimethyl-1-(4-piperidyl)pyrrolidin-3-amine (3R)-N,N-dimethyl-1-(4-piperidyl…

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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) 0.32 3.36 -83.53 3 3 2 24 199.342 2 ↓
Hi High (pH 8-9.5) 0.32 0.95 -37.9 2 3 1 23 198.334 2 ↓
Lo Low (pH 4.5-6) 0.32 5.69 -183.61 4 3 3 25 200.35 2 ↓

Analogs

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Popular Name: (3S)-N,N-dimethyl-1-(4-piperidyl)pyrrolidin-3-amine (3S)-N,N-dimethyl-1-(4-piperidyl…

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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) 0.32 3.35 -83.04 3 3 2 24 199.342 2 ↓
Hi High (pH 8-9.5) 0.32 0.96 -37.94 2 3 1 23 198.334 2 ↓
Lo Low (pH 4.5-6) 0.32 5.77 -183.25 4 3 3 25 200.35 2 ↓

Analogs

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Popular Name: (3R)-1-[4-(aminomethyl)-1-methyl-4-piperidyl]-N,N-diethyl-pyrrolidin-3-amine (3R)-1-[4-(aminomethyl)-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) 0.54 4.48 -177.12 5 4 3 40 271.473 5 ↓
Hi High (pH 8-9.5) 0.54 1.62 -35.73 3 4 1 37 269.457 5 ↓
Mid Mid (pH 6-8) 0.54 2.38 -106.48 4 4 2 39 270.465 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[4-(aminomethyl)-1-methyl-4-piperidyl]-N,N-diethyl-pyrrolidin-3-amine (3S)-1-[4-(aminomethyl)-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) 0.54 4.64 -176.44 5 4 3 40 271.473 5 ↓
Hi High (pH 8-9.5) 0.54 1.65 -35.53 3 4 1 37 269.457 5 ↓
Mid Mid (pH 6-8) 0.54 2.51 -105 4 4 2 39 270.465 5 ↓

Analogs

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Popular Name: (3R)-1-[4-(aminomethyl)-1-isopropyl-4-piperidyl]-N,N-diethyl-pyrrolidin-3-amine (3R)-1-[4-(aminomethyl)-1-isopro…

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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) 1.21 5.65 -179.01 5 4 3 40 299.527 6 ↓
Hi High (pH 8-9.5) 1.21 2.79 -33 3 4 1 37 297.511 6 ↓
Mid Mid (pH 6-8) 1.21 3.55 -106.6 4 4 2 39 298.519 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[4-(aminomethyl)-1-isopropyl-4-piperidyl]-N,N-diethyl-pyrrolidin-3-amine (3S)-1-[4-(aminomethyl)-1-isopro…

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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) 1.21 5.86 -174.75 5 4 3 40 299.527 6 ↓
Hi High (pH 8-9.5) 1.21 2.92 -33.59 3 4 1 37 297.511 6 ↓
Mid Mid (pH 6-8) 1.21 3.74 -105.12 4 4 2 39 298.519 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[4-(aminomethyl)-1-ethyl-4-piperidyl]-N,N-diethyl-pyrrolidin-3-amine (3S)-1-[4-(aminomethyl)-1-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) 0.91 5.3 -175.8 5 4 3 40 285.5 6 ↓
Hi High (pH 8-9.5) 0.91 2.27 -35.31 3 4 1 37 283.484 6 ↓
Mid Mid (pH 6-8) 0.91 3.19 -105.14 4 4 2 39 284.492 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[4-(aminomethyl)-1-ethyl-4-piperidyl]-N,N-diethyl-pyrrolidin-3-amine (3R)-1-[4-(aminomethyl)-1-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) 0.91 5.28 -174.43 5 4 3 40 285.5 6 ↓
Hi High (pH 8-9.5) 0.91 2.39 -34.83 3 4 1 37 283.484 6 ↓
Mid Mid (pH 6-8) 0.91 3.23 -105.35 4 4 2 39 284.492 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[4-(aminomethyl)-1-propyl-4-piperidyl]-N,N-diethyl-pyrrolidin-3-amine (3S)-1-[4-(aminomethyl)-1-propyl…

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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) 1.42 6.08 -177.29 5 4 3 40 299.527 7 ↓
Hi High (pH 8-9.5) 1.42 3.01 -36.05 3 4 1 37 297.511 7 ↓
Mid Mid (pH 6-8) 1.42 3.93 -106.7 4 4 2 39 298.519 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[4-(aminomethyl)-1-propyl-4-piperidyl]-N,N-diethyl-pyrrolidin-3-amine (3R)-1-[4-(aminomethyl)-1-propyl…

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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) 1.42 5.94 -179.64 5 4 3 40 299.527 7 ↓
Hi High (pH 8-9.5) 1.42 3.11 -35.44 3 4 1 37 297.511 7 ↓
Mid Mid (pH 6-8) 1.42 3.86 -107.22 4 4 2 39 298.519 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N,N-diethyl-1-(4-piperidyl)pyrrolidin-3-amine (3R)-N,N-diethyl-1-(4-piperidyl)…

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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) 1.07 4.41 -82.62 3 3 2 24 227.396 4 ↓
Hi High (pH 8-9.5) 1.07 2.31 -37.86 2 3 1 23 226.388 4 ↓
Lo Low (pH 4.5-6) 1.07 6.72 -185.88 4 3 3 25 228.404 4 ↓

Parameters Provided:

ring.id = 15047
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 = 15047 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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