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Analogs

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Popular Name: N-methyl-2-[4-(pyrrolidin-1-ylmethyl)-1-piperidyl]ethanamine N-methyl-2-[4-(pyrrolidin-1-ylme…

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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 7.67 -180.14 4 3 3 25 228.404 5 ↓
Hi High (pH 8-9.5) 1.33 4 -33.34 2 3 1 20 226.388 5 ↓
Mid Mid (pH 6-8) 1.33 6.23 -90.81 3 3 2 21 227.396 5 ↓

Analogs

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Popular Name: N-isopropyl-3-[4-(pyrrolidin-1-ylmethyl)-1-piperidyl]propan-1-amine N-isopropyl-3-[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) 2.28 9.82 -171.58 4 3 3 25 270.485 7 ↓
Mid Mid (pH 6-8) 2.28 7.6 -78.76 3 3 2 24 269.477 7 ↓

Analogs

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Popular Name: N-[2-[4-(pyrrolidin-1-ylmethyl)-1-piperidyl]ethyl]propan-2-amine N-[2-[4-(pyrrolidin-1-ylmethyl)-…

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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) 2.01 9.05 -182.42 4 3 3 25 256.458 6 ↓
Mid Mid (pH 6-8) 2.01 6.82 -79.36 3 3 2 24 255.45 6 ↓

Analogs

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Popular Name: N-ethyl-2-[4-(pyrrolidin-1-ylmethyl)-1-piperidyl]ethanamine N-ethyl-2-[4-(pyrrolidin-1-ylmet…

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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) 1.36 8.52 -182.04 4 3 3 25 242.431 6 ↓
Hi High (pH 8-9.5) 1.36 7.16 -91.16 3 3 2 21 241.423 6 ↓
Mid Mid (pH 6-8) 1.36 6.3 -80.37 3 3 2 24 241.423 6 ↓

Analogs

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Popular Name: 2-[4-(pyrrolidin-1-ylmethyl)-1-piperidyl]ethanamine 2-[4-(pyrrolidin-1-ylmethyl)-1-p…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.35 5.81 -183.66 5 3 3 37 214.377 4 ↓
Hi High (pH 8-9.5) 0.35 3.19 -33.6 3 3 1 34 212.361 4 ↓
Mid Mid (pH 6-8) 0.35 5.42 -89.77 4 3 2 35 213.369 4 ↓

Analogs

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Popular Name: 3-[4-(pyrrolidin-1-ylmethyl)-1-piperidyl]propan-1-amine 3-[4-(pyrrolidin-1-ylmethyl)-1-p…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.62 6.58 -173.36 5 3 3 37 228.404 5 ↓
Hi High (pH 8-9.5) 0.62 6.2 -90.78 4 3 2 35 227.396 5 ↓
Mid Mid (pH 6-8) 0.62 4.35 -84.33 4 3 2 35 227.396 5 ↓

Analogs

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Popular Name: N'-hydroxy-2-[4-(pyrrolidin-1-ylmethyl)-1-piperidyl]acetamidine N'-hydroxy-2-[4-(pyrrolidin-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) 0.56 2.76 -35.81 4 5 1 66 241.359 4 ↓
Mid Mid (pH 6-8) 0.56 4.94 -93.59 5 5 2 67 242.367 4 ↓

Analogs

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Popular Name: N'-hydroxy-4-[4-(pyrrolidin-1-ylmethyl)-1-piperidyl]butanamidine N'-hydroxy-4-[4-(pyrrolidin-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) 1.11 6.22 -97.55 5 5 2 67 270.421 6 ↓
Hi High (pH 8-9.5) 1.11 3.98 -37.23 4 5 1 66 269.413 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N'-hydroxy-3-[4-(pyrrolidin-1-ylmethyl)-1-piperidyl]propanamidine N'-hydroxy-3-[4-(pyrrolidin-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) 0.84 5.4 -99.01 5 5 2 67 256.394 5 ↓
Hi High (pH 8-9.5) 0.84 3.17 -38.27 4 5 1 66 255.386 5 ↓

Analogs

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Popular Name: (3S)-N'-hydroxy-3-[4-(pyrrolidin-1-ylmethyl)-1-piperidyl]pentanamidine (3S)-N'-hydroxy-3-[4-(pyrrolidin…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.70 6.23 -88.96 5 5 2 67 284.448 6 ↓
Hi High (pH 8-9.5) 1.70 4.62 -38.19 4 5 1 66 283.44 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N'-hydroxy-3-[4-(pyrrolidin-1-ylmethyl)-1-piperidyl]pentanamidine (3R)-N'-hydroxy-3-[4-(pyrrolidin…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.70 6.14 -92.38 5 5 2 67 284.448 6 ↓
Hi High (pH 8-9.5) 1.70 4.78 -34.82 4 5 1 66 283.44 6 ↓

Analogs

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Popular Name: (2S)-N'-hydroxy-2-methyl-3-[4-(pyrrolidin-1-ylmethyl)-1-piperidyl]propanamidine (2S)-N'-hydroxy-2-methyl-3-[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) 1.31 5.88 -101.69 5 5 2 67 270.421 5 ↓
Hi High (pH 8-9.5) 1.31 4.01 -37.86 4 5 1 66 269.413 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N'-hydroxy-2-methyl-3-[4-(pyrrolidin-1-ylmethyl)-1-piperidyl]propanamidine (2R)-N'-hydroxy-2-methyl-3-[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) 1.31 5.87 -102.35 5 5 2 67 270.421 5 ↓
Hi High (pH 8-9.5) 1.31 3.92 -38.54 4 5 1 66 269.413 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N'-hydroxy-3-[4-(pyrrolidin-1-ylmethyl)-1-piperidyl]butanamidine (3S)-N'-hydroxy-3-[4-(pyrrolidin…

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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) 1.17 5.91 -97.96 5 5 2 67 270.421 5 ↓
Hi High (pH 8-9.5) 1.17 3.74 -37.18 4 5 1 66 269.413 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N'-hydroxy-3-[4-(pyrrolidin-1-ylmethyl)-1-piperidyl]butanamidine (3R)-N'-hydroxy-3-[4-(pyrrolidin…

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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) 1.17 5.9 -98.56 5 5 2 67 270.421 5 ↓
Hi High (pH 8-9.5) 1.17 4.16 -35.1 4 5 1 66 269.413 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N'-hydroxy-5-[4-(pyrrolidin-1-ylmethyl)-1-piperidyl]pentanamidine N'-hydroxy-5-[4-(pyrrolidin-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) 1.61 6.65 -97.66 5 5 2 67 284.448 7 ↓
Lo Low (pH 4.5-6) 1.61 6.58 -155.66 6 5 3 69 285.456 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N'-hydroxy-2-[4-(pyrrolidin-1-ylmethyl)-1-piperidyl]propanamidine (2S)-N'-hydroxy-2-[4-(pyrrolidin…

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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 3.18 -38.78 4 5 1 66 255.386 4 ↓
Mid Mid (pH 6-8) 0.90 5.07 -99.64 5 5 2 67 256.394 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N'-hydroxy-2-[4-(pyrrolidin-1-ylmethyl)-1-piperidyl]propanamidine (2R)-N'-hydroxy-2-[4-(pyrrolidin…

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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 3.18 -38.03 4 5 1 66 255.386 4 ↓
Mid Mid (pH 6-8) 0.90 5.07 -98.56 5 5 2 67 256.394 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N'-hydroxy-2-[4-(pyrrolidin-1-ylmethyl)-1-piperidyl]butanamidine (2S)-N'-hydroxy-2-[4-(pyrrolidin…

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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 3.83 -38.67 4 5 1 66 269.413 5 ↓
Mid Mid (pH 6-8) 1.43 5.72 -100.79 5 5 2 67 270.421 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N'-hydroxy-2-[4-(pyrrolidin-1-ylmethyl)-1-piperidyl]butanamidine (2R)-N'-hydroxy-2-[4-(pyrrolidin…

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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 4.26 -38.36 4 5 1 66 269.413 5 ↓
Mid Mid (pH 6-8) 1.43 5.75 -99.53 5 5 2 67 270.421 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-(pyrrolidin-1-ylmethyl)-1-piperidyl]acetamidine 2-[4-(pyrrolidin-1-ylmethyl)-1-p…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.64 3.17 -78.57 5 4 2 59 226.368 4 ↓
Lo Low (pH 4.5-6) 0.64 5.39 -183.38 6 4 3 60 227.376 4 ↓

Analogs

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Popular Name: 4-[4-(pyrrolidin-1-ylmethyl)-1-piperidyl]butanamidine 4-[4-(pyrrolidin-1-ylmethyl)-1-p…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.18 6.91 -164.61 6 4 3 60 255.43 6 ↓
Hi High (pH 8-9.5) 1.18 4.68 -75.85 5 4 2 59 254.422 6 ↓

Analogs

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Popular Name: 3-[4-(pyrrolidin-1-ylmethyl)-1-piperidyl]propanamidine 3-[4-(pyrrolidin-1-ylmethyl)-1-p…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.91 6.14 -174.02 6 4 3 60 241.403 5 ↓
Mid Mid (pH 6-8) 0.91 3.9 -76.78 5 4 2 59 240.395 5 ↓

Analogs

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Popular Name: (3S)-3-[4-(pyrrolidin-1-ylmethyl)-1-piperidyl]pentanamidine (3S)-3-[4-(pyrrolidin-1-ylmethyl…

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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) 1.77 6.67 -183.96 6 4 3 60 269.457 6 ↓
Mid Mid (pH 6-8) 1.77 4.96 -79.13 5 4 2 59 268.449 6 ↓

Analogs

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Popular Name: (3R)-3-[4-(pyrrolidin-1-ylmethyl)-1-piperidyl]pentanamidine (3R)-3-[4-(pyrrolidin-1-ylmethyl…

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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) 1.77 6.58 -182.35 6 4 3 60 269.457 6 ↓
Mid Mid (pH 6-8) 1.77 4.99 -78.19 5 4 2 59 268.449 6 ↓

Analogs

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Popular Name: (2S)-2-methyl-3-[4-(pyrrolidin-1-ylmethyl)-1-piperidyl]propanamidine (2S)-2-methyl-3-[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) 1.38 6.86 -171.54 6 4 3 60 255.43 5 ↓
Mid Mid (pH 6-8) 1.38 4.88 -74.59 5 4 2 59 254.422 5 ↓

Analogs

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Popular Name: (2R)-2-methyl-3-[4-(pyrrolidin-1-ylmethyl)-1-piperidyl]propanamidine (2R)-2-methyl-3-[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) 1.38 6.81 -172.9 6 4 3 60 255.43 5 ↓
Mid Mid (pH 6-8) 1.38 4.86 -75.78 5 4 2 59 254.422 5 ↓

Analogs

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Popular Name: (3S)-3-[4-(pyrrolidin-1-ylmethyl)-1-piperidyl]butanamidine (3S)-3-[4-(pyrrolidin-1-ylmethyl…

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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) 1.24 6.38 -171.58 6 4 3 60 255.43 5 ↓
Mid Mid (pH 6-8) 1.24 4.19 -75.74 5 4 2 59 254.422 5 ↓

Analogs

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Popular Name: (3R)-3-[4-(pyrrolidin-1-ylmethyl)-1-piperidyl]butanamidine (3R)-3-[4-(pyrrolidin-1-ylmethyl…

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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) 1.24 6.41 -173.33 6 4 3 60 255.43 5 ↓
Mid Mid (pH 6-8) 1.24 4.35 -77.71 5 4 2 59 254.422 5 ↓

Analogs

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Popular Name: (2S)-2-[4-(pyrrolidin-1-ylmethyl)-1-piperidyl]propanamidine (2S)-2-[4-(pyrrolidin-1-ylmethyl…

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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 4.07 -76.75 5 4 2 59 240.395 4 ↓
Lo Low (pH 4.5-6) 0.97 6 -179.84 6 4 3 60 241.403 4 ↓

Analogs

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Popular Name: (2R)-2-[4-(pyrrolidin-1-ylmethyl)-1-piperidyl]propanamidine (2R)-2-[4-(pyrrolidin-1-ylmethyl…

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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 3.89 -77.78 5 4 2 59 240.395 4 ↓
Lo Low (pH 4.5-6) 0.97 6 -180.81 6 4 3 60 241.403 4 ↓

Analogs

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Popular Name: 5-[4-(pyrrolidin-1-ylmethyl)-1-piperidyl]pentanamidine 5-[4-(pyrrolidin-1-ylmethyl)-1-p…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.68 7.69 -156.77 6 4 3 60 269.457 7 ↓

Analogs

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Popular Name: (2S)-2-[4-(pyrrolidin-1-ylmethyl)-1-piperidyl]butanamidine (2S)-2-[4-(pyrrolidin-1-ylmethyl…

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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 4.48 -80.97 5 4 2 59 254.422 5 ↓
Lo Low (pH 4.5-6) 1.50 6.59 -181.48 6 4 3 60 255.43 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[4-(pyrrolidin-1-ylmethyl)-1-piperidyl]butanamidine (2R)-2-[4-(pyrrolidin-1-ylmethyl…

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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 4.7 -78.23 5 4 2 59 254.422 5 ↓
Lo Low (pH 4.5-6) 1.50 6.59 -182.53 6 4 3 60 255.43 5 ↓

Analogs

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Popular Name: 3-amino-2,2-dimethyl-1-[4-(pyrrolidin-1-ylmethyl)-1-piperidyl]propan-1-one 3-amino-2,2-dimethyl-1-[4-(pyrro…

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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) 0.83 5.71 -94.38 4 4 2 52 269.433 4 ↓

Analogs

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Popular Name: (2S)-2-(aminomethyl)-1-[4-(pyrrolidin-1-ylmethyl)-1-piperidyl]butan-1-one (2S)-2-(aminomethyl)-1-[4-(pyrro…

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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) 0.92 6.05 -91.47 4 4 2 52 269.433 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(aminomethyl)-1-[4-(pyrrolidin-1-ylmethyl)-1-piperidyl]butan-1-one (2R)-2-(aminomethyl)-1-[4-(pyrro…

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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) 0.92 5.95 -103.3 4 4 2 52 269.433 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(aminomethyl)-1-[4-(pyrrolidin-1-ylmethyl)-1-piperidyl]pentan-1-one (2S)-2-(aminomethyl)-1-[4-(pyrro…

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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 6.81 -92.64 4 4 2 52 283.46 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(aminomethyl)-1-[4-(pyrrolidin-1-ylmethyl)-1-piperidyl]pentan-1-one (2R)-2-(aminomethyl)-1-[4-(pyrro…

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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 6.72 -104.63 4 4 2 52 283.46 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(aminomethyl)-3-methyl-1-[4-(pyrrolidin-1-ylmethyl)-1-piperidyl]butan-1-one (2S)-2-(aminomethyl)-3-methyl-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) 1.92 6.48 -95.27 4 4 2 52 283.46 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(aminomethyl)-3-methyl-1-[4-(pyrrolidin-1-ylmethyl)-1-piperidyl]butan-1-one (2R)-2-(aminomethyl)-3-methyl-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) 1.92 6.5 -104 4 4 2 52 283.46 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(aminomethyl)-2-ethyl-1-[4-(pyrrolidin-1-ylmethyl)-1-piperidyl]butan-1-one 2-(aminomethyl)-2-ethyl-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) 1.50 6.56 -102.03 4 4 2 52 297.487 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(pyrrolidin-1-ylmethyl)piperidine-1-carbothioamide 4-(pyrrolidin-1-ylmethyl)piperid…

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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) 1.36 6.91 -50.88 3 3 1 34 228.385 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-3-methyl-2-[4-(pyrrolidin-1-ylmethyl)-1-piperidyl]butanoic (2S)-3-methyl-2-[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) 0.45 10.29 -80.03 2 4 1 49 269.409 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-3-methyl-2-[4-(pyrrolidin-1-ylmethyl)-1-piperidyl]butanoic (2R)-3-methyl-2-[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) 0.45 10.27 -75.75 2 4 1 49 269.409 5 ↓

Analogs

44514350
44514350

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-(pyrrolidin-1-ylmethyl)-1-piperidyl]acetic 2-[4-(pyrrolidin-1-ylmethyl)-1-p…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.12 8.49 -73.93 2 4 1 49 227.328 4 ↓
Hi High (pH 8-9.5) -0.12 6.32 -62.45 1 4 0 48 226.32 4 ↓

Analogs

44514348
44514348

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[4-(pyrrolidin-1-ylmethyl)-1-piperidyl]propanoic 3-[4-(pyrrolidin-1-ylmethyl)-1-p…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.06 9.12 -91.73 2 4 1 49 241.355 5 ↓

Analogs

44518061
44518061
44518062
44518062
44518492
44518492
44518493
44518493

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[4-(pyrrolidin-1-ylmethyl)-1-piperidyl]propanoic (2S)-2-[4-(pyrrolidin-1-ylmethyl…

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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) -0.33 8.99 -77.36 2 4 1 49 241.355 4 ↓
Hi High (pH 8-9.5) -0.33 6.78 -63.63 1 4 0 48 240.347 4 ↓

Analogs

44518061
44518061
44518062
44518062
44518492
44518492
44518493
44518493

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[4-(pyrrolidin-1-ylmethyl)-1-piperidyl]propanoic (2R)-2-[4-(pyrrolidin-1-ylmethyl…

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Activity (Go SEA)

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) -0.33 9.05 -75.43 2 4 1 49 241.355 4 ↓
Hi High (pH 8-9.5) -0.33 6.92 -64.61 1 4 0 48 240.347 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[4-(pyrrolidin-1-ylmethyl)-1-piperidyl]pentanoic 5-[4-(pyrrolidin-1-ylmethyl)-1-p…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.84 10.69 -107.96 2 4 1 49 269.409 7 ↓
Lo Low (pH 4.5-6) 1.84 8.72 -98.54 3 4 2 46 270.417 7 ↓

Parameters Provided:

ring.id = 13959
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 = 13959 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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