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Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-cyclopropyl-N'-methyl-N'-(1-methyl-4-piperidyl)ethane-1,2-diamine (1R)-1-cyclopropyl-N'-methyl-N'-…

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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) 0.50 4.18 -88.55 4 3 2 35 213.369 4 ↓
Lo Low (pH 4.5-6) 0.50 5.89 -191.98 5 3 3 37 214.377 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-cyclopropyl-N'-methyl-N'-(1-methyl-4-piperidyl)ethane-1,2-diamine (1S)-1-cyclopropyl-N'-methyl-N'-…

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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) 0.50 4.2 -88 4 3 2 35 213.369 4 ↓
Lo Low (pH 4.5-6) 0.50 6.15 -193.25 5 3 3 37 214.377 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-cyclopropyl-N,N'-dimethyl-N'-(1-methyl-4-piperidyl)ethane-1,2-diamine (1R)-1-cyclopropyl-N,N'-dimethyl…

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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 5.44 -83.5 3 3 2 24 227.396 5 ↓
Hi High (pH 8-9.5) 1.40 3.91 -33.06 2 3 1 20 226.388 5 ↓
Lo Low (pH 4.5-6) 1.40 7.62 -186.82 4 3 3 25 228.404 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-cyclopropyl-N,N'-dimethyl-N'-(1-methyl-4-piperidyl)ethane-1,2-diamine (1S)-1-cyclopropyl-N,N'-dimethyl…

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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 6.1 -83.22 3 3 2 24 227.396 5 ↓
Hi High (pH 8-9.5) 1.40 5.39 -32.67 2 3 1 20 226.388 5 ↓
Lo Low (pH 4.5-6) 1.40 8.01 -188.15 4 3 3 25 228.404 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-cyclopropyl-N'-(1-ethyl-4-piperidyl)-N'-methyl-ethane-1,2-diamine (1R)-1-cyclopropyl-N'-(1-ethyl-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) 0.87 4.92 -88.66 4 3 2 35 227.396 5 ↓
Lo Low (pH 4.5-6) 0.87 6.86 -203.66 5 3 3 37 228.404 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-cyclopropyl-N'-(1-ethyl-4-piperidyl)-N'-methyl-ethane-1,2-diamine (1S)-1-cyclopropyl-N'-(1-ethyl-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) 0.87 4.85 -87.82 4 3 2 35 227.396 5 ↓
Lo Low (pH 4.5-6) 0.87 6.81 -194.46 5 3 3 37 228.404 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-cyclopropyl-2-[methyl-(1-methyl-4-piperidyl)amino]ethanol (1R)-1-cyclopropyl-2-[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) 0.99 3.36 -33.93 2 3 1 28 213.345 4 ↓
Mid Mid (pH 6-8) 0.99 5.74 -97.83 3 3 2 29 214.353 4 ↓
Mid Mid (pH 6-8) 0.99 2.98 -34.5 2 3 1 28 213.345 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-cyclopropyl-2-[methyl-(1-methyl-4-piperidyl)amino]ethanol (1S)-1-cyclopropyl-2-[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) 0.99 3.62 -34.04 2 3 1 28 213.345 4 ↓
Mid Mid (pH 6-8) 0.99 6 -98.16 3 3 2 29 214.353 4 ↓
Mid Mid (pH 6-8) 0.99 3.74 -34.25 2 3 1 28 213.345 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-cyclopropyl-2-[(1-ethyl-4-piperidyl)-methyl-amino]ethanol (1R)-1-cyclopropyl-2-[(1-ethyl-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) 1.36 3.88 -34 2 3 1 28 227.372 5 ↓
Mid Mid (pH 6-8) 1.36 6.13 -98.44 3 3 2 29 228.38 5 ↓
Mid Mid (pH 6-8) 1.36 3.79 -33.94 2 3 1 28 227.372 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-cyclopropyl-2-[(1-ethyl-4-piperidyl)-methyl-amino]ethanol (1S)-1-cyclopropyl-2-[(1-ethyl-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) 1.36 4.43 -34.01 2 3 1 28 227.372 5 ↓
Mid Mid (pH 6-8) 1.36 4.4 -33.2 2 3 1 28 227.372 5 ↓
Mid Mid (pH 6-8) 1.36 6.67 -98.45 3 3 2 29 228.38 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-cyclopropyl-N-ethyl-N'-methyl-N'-(1-methyl-4-piperidyl)ethane-1,2-diamine (1R)-1-cyclopropyl-N-ethyl-N'-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) 1.78 6.61 -84.02 3 3 2 24 241.423 6 ↓
Hi High (pH 8-9.5) 1.78 4.95 -32.35 2 3 1 20 240.415 6 ↓
Lo Low (pH 4.5-6) 1.78 8.56 -197.35 4 3 3 25 242.431 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-cyclopropyl-N-ethyl-N'-methyl-N'-(1-methyl-4-piperidyl)ethane-1,2-diamine (1S)-1-cyclopropyl-N-ethyl-N'-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) 1.78 8.42 -81.48 3 3 2 24 241.423 6 ↓
Hi High (pH 8-9.5) 1.78 5.1 -32.51 2 3 1 20 240.415 6 ↓
Lo Low (pH 4.5-6) 1.78 8.56 -196.45 4 3 3 25 242.431 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-cyclopropyl-N'-methyl-N'-(1-methyl-4-piperidyl)-N-propyl-ethane-1,2-diamine (1R)-1-cyclopropyl-N'-methyl-N'-…

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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 7.38 -85.11 3 3 2 24 255.45 7 ↓
Hi High (pH 8-9.5) 2.28 5.72 -32.51 2 3 1 20 254.442 7 ↓
Lo Low (pH 4.5-6) 2.28 9.32 -200.29 4 3 3 25 256.458 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-cyclopropyl-N'-methyl-N'-(1-methyl-4-piperidyl)-N-propyl-ethane-1,2-diamine (1S)-1-cyclopropyl-N'-methyl-N'-…

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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 9.18 -82.49 3 3 2 24 255.45 7 ↓
Hi High (pH 8-9.5) 2.28 5.86 -32.47 2 3 1 20 254.442 7 ↓
Lo Low (pH 4.5-6) 2.28 9.32 -199.51 4 3 3 25 256.458 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-cyclopropyl-N'-(1-ethyl-4-piperidyl)-N,N'-dimethyl-ethane-1,2-diamine (1R)-1-cyclopropyl-N'-(1-ethyl-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) 1.78 6.02 -83.29 3 3 2 24 241.423 6 ↓
Hi High (pH 8-9.5) 1.78 4.65 -32.11 2 3 1 20 240.415 6 ↓
Lo Low (pH 4.5-6) 1.78 8.28 -187.82 4 3 3 25 242.431 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-cyclopropyl-N'-(1-ethyl-4-piperidyl)-N,N'-dimethyl-ethane-1,2-diamine (1S)-1-cyclopropyl-N'-(1-ethyl-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) 1.78 6.69 -83.03 3 3 2 24 241.423 6 ↓
Hi High (pH 8-9.5) 1.78 5.83 -32.79 2 3 1 20 240.415 6 ↓
Lo Low (pH 4.5-6) 1.78 8.66 -189.42 4 3 3 25 242.431 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-cyclopropyl-N-ethyl-N'-(1-ethyl-4-piperidyl)-N'-methyl-ethane-1,2-diamine (1R)-1-cyclopropyl-N-ethyl-N'-(1…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.16 7.27 -83.77 3 3 2 24 255.45 7 ↓
Hi High (pH 8-9.5) 2.16 5.6 -31.26 2 3 1 20 254.442 7 ↓
Lo Low (pH 4.5-6) 2.16 9.22 -198.52 4 3 3 25 256.458 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-cyclopropyl-N-ethyl-N'-(1-ethyl-4-piperidyl)-N'-methyl-ethane-1,2-diamine (1S)-1-cyclopropyl-N-ethyl-N'-(1…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.16 9.08 -81.3 3 3 2 24 255.45 7 ↓
Hi High (pH 8-9.5) 2.16 5.75 -31.44 2 3 1 20 254.442 7 ↓
Lo Low (pH 4.5-6) 2.16 9.22 -197.49 4 3 3 25 256.458 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-cyclopropyl-N'-(1-ethyl-4-piperidyl)-N'-methyl-N-propyl-ethane-1,2-diamine (1R)-1-cyclopropyl-N'-(1-ethyl-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) 2.66 8.03 -84.78 3 3 2 24 269.477 8 ↓
Hi High (pH 8-9.5) 2.66 6.37 -31.36 2 3 1 20 268.469 8 ↓
Lo Low (pH 4.5-6) 2.66 9.98 -201.53 4 3 3 25 270.485 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-cyclopropyl-N'-(1-ethyl-4-piperidyl)-N'-methyl-N-propyl-ethane-1,2-diamine (1S)-1-cyclopropyl-N'-(1-ethyl-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) 2.66 9.84 -82.23 3 3 2 24 269.477 8 ↓
Hi High (pH 8-9.5) 2.66 6.51 -31.41 2 3 1 20 268.469 8 ↓
Lo Low (pH 4.5-6) 2.66 9.97 -200.56 4 3 3 25 270.485 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-cyclopropyl-2-(methylamino)-3-[methyl-(1-methyl-4-piperidyl)amino]propanenitrile (2S)-2-cyclopropyl-2-(methylamin…

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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) 1.26 4.92 -39.55 2 4 1 43 251.398 5 ↓
Lo Low (pH 4.5-6) 1.26 7.39 -101.64 3 4 2 45 252.406 5 ↓
Lo Low (pH 4.5-6) 1.26 5.98 -96.51 3 4 2 48 252.406 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-cyclopropyl-2-(methylamino)-3-[methyl-(1-methyl-4-piperidyl)amino]propanenitrile (2R)-2-cyclopropyl-2-(methylamin…

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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) 1.26 4.88 -38.44 2 4 1 43 251.398 5 ↓
Lo Low (pH 4.5-6) 1.26 5.46 -106.54 3 4 2 45 252.406 5 ↓
Lo Low (pH 4.5-6) 1.26 5.25 -85.52 3 4 2 48 252.406 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-cyclopropyl-2-(isopropylamino)-3-[methyl-(1-methyl-4-piperidyl)amino]propanenitrile (2S)-2-cyclopropyl-2-(isopropyla…

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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 5.94 -37.46 2 4 1 43 279.452 6 ↓
Lo Low (pH 4.5-6) 1.93 7.72 -97.32 3 4 2 48 280.46 6 ↓
Lo Low (pH 4.5-6) 1.93 8.55 -102.74 3 4 2 45 280.46 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-cyclopropyl-2-(isopropylamino)-3-[methyl-(1-methyl-4-piperidyl)amino]propanenitrile (2R)-2-cyclopropyl-2-(isopropyla…

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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 7.68 -39.6 2 4 1 43 279.452 6 ↓
Lo Low (pH 4.5-6) 1.93 8.14 -93.95 3 4 2 48 280.46 6 ↓
Lo Low (pH 4.5-6) 1.93 8.04 -110.05 3 4 2 45 280.46 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-amino-2-cyclopropyl-3-[methyl-(1-methyl-4-piperidyl)amino]propanenitrile (2R)-2-amino-2-cyclopropyl-3-[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) 0.89 3.24 -41.33 3 4 1 57 237.371 4 ↓
Lo Low (pH 4.5-6) 0.89 3.98 -103.27 4 4 2 59 238.379 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-amino-2-cyclopropyl-3-[methyl-(1-methyl-4-piperidyl)amino]propanenitrile (2S)-2-amino-2-cyclopropyl-3-[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) 0.89 4.03 -39.93 3 4 1 57 237.371 4 ↓
Lo Low (pH 4.5-6) 0.89 4.29 -100.24 4 4 2 59 238.379 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-cyclopropyl-2-(ethylamino)-3-[methyl-(1-methyl-4-piperidyl)amino]propanenitrile (2S)-2-cyclopropyl-2-(ethylamino…

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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) 1.64 6.13 -36.5 2 4 1 43 265.425 6 ↓
Lo Low (pH 4.5-6) 1.64 8.23 -102.14 3 4 2 45 266.433 6 ↓
Lo Low (pH 4.5-6) 1.64 6.79 -94.7 3 4 2 48 266.433 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-cyclopropyl-2-(ethylamino)-3-[methyl-(1-methyl-4-piperidyl)amino]propanenitrile (2R)-2-cyclopropyl-2-(ethylamino…

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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) 1.64 6.21 -38.51 2 4 1 43 265.425 6 ↓
Lo Low (pH 4.5-6) 1.64 6.39 -96.19 3 4 2 48 266.433 6 ↓
Lo Low (pH 4.5-6) 1.64 8.15 -109.96 3 4 2 45 266.433 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-cyclopropyl-3-[methyl-(1-methyl-4-piperidyl)amino]-2-(propylamino)propanenitrile (2S)-2-cyclopropyl-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) 2.14 6.89 -36.59 2 4 1 43 279.452 7 ↓
Lo Low (pH 4.5-6) 2.14 7.55 -95.98 3 4 2 48 280.46 7 ↓
Lo Low (pH 4.5-6) 2.14 8.99 -103.01 3 4 2 45 280.46 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-cyclopropyl-3-[methyl-(1-methyl-4-piperidyl)amino]-2-(propylamino)propanenitrile (2R)-2-cyclopropyl-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) 2.14 6.98 -38.57 2 4 1 43 279.452 7 ↓
Lo Low (pH 4.5-6) 2.14 8.91 -110.89 3 4 2 45 280.46 7 ↓
Lo Low (pH 4.5-6) 2.14 7.15 -96.86 3 4 2 48 280.46 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-cyclopropyl-3-[(1-ethyl-4-piperidyl)-methyl-amino]-2-(methylamino)propanenitrile (2R)-2-cyclopropyl-3-[(1-ethyl-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) 1.64 4.73 -32.02 2 4 1 43 265.425 6 ↓
Lo Low (pH 4.5-6) 1.64 6.09 -85.23 3 4 2 48 266.433 6 ↓
Lo Low (pH 4.5-6) 1.64 8.05 -103.3 3 4 2 45 266.433 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-cyclopropyl-3-[(1-ethyl-4-piperidyl)-methyl-amino]-2-(methylamino)propanenitrile (2S)-2-cyclopropyl-3-[(1-ethyl-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) 1.64 5.74 -34.96 2 4 1 43 265.425 6 ↓
Lo Low (pH 4.5-6) 1.64 6.56 -94.93 3 4 2 48 266.433 6 ↓
Lo Low (pH 4.5-6) 1.64 7.32 -113.66 3 4 2 45 266.433 6 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-3-[(1-ethyl-4-piperidyl)-methyl-amino]-2-(isopropylamino)propanenitrile (2R)-2-cyclopropyl-3-[(1-ethyl-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) 2.31 5.75 -31.68 2 4 1 43 293.479 7 ↓
Lo Low (pH 4.5-6) 2.31 8.61 -93.18 3 4 2 48 294.487 7 ↓
Lo Low (pH 4.5-6) 2.31 9.4 -103.73 3 4 2 45 294.487 7 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-3-[(1-ethyl-4-piperidyl)-methyl-amino]-2-(isopropylamino)propanenitrile (2S)-2-cyclopropyl-3-[(1-ethyl-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) 2.31 6.65 -40.65 2 4 1 43 293.479 7 ↓
Lo Low (pH 4.5-6) 2.31 7.02 -93.97 3 4 2 48 294.487 7 ↓
Lo Low (pH 4.5-6) 2.31 8.66 -116.21 3 4 2 45 294.487 7 ↓

Analogs

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Popular Name: (2R)-2-amino-2-cyclopropyl-3-[(1-ethyl-4-piperidyl)-methyl-amino]propanenitrile (2R)-2-amino-2-cyclopropyl-3-[(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) 1.26 3.9 -40.52 3 4 1 57 251.398 5 ↓
Lo Low (pH 4.5-6) 1.26 4.64 -103.25 4 4 2 59 252.406 5 ↓

Analogs

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Popular Name: (2S)-2-amino-2-cyclopropyl-3-[(1-ethyl-4-piperidyl)-methyl-amino]propanenitrile (2S)-2-amino-2-cyclopropyl-3-[(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) 1.26 4.7 -38.86 3 4 1 57 251.398 5 ↓
Lo Low (pH 4.5-6) 1.26 4.95 -100.15 4 4 2 59 252.406 5 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-2-(ethylamino)-3-[(1-ethyl-4-piperidyl)-methyl-amino]propanenitrile (2S)-2-cyclopropyl-2-(ethylamino…

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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 6.79 -35.6 2 4 1 43 279.452 7 ↓
Lo Low (pH 4.5-6) 2.01 7.44 -94.73 3 4 2 48 280.46 7 ↓
Lo Low (pH 4.5-6) 2.01 8.88 -102.69 3 4 2 45 280.46 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-cyclopropyl-2-(ethylamino)-3-[(1-ethyl-4-piperidyl)-methyl-amino]propanenitrile (2R)-2-cyclopropyl-2-(ethylamino…

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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 6.86 -37.44 2 4 1 43 279.452 7 ↓
Lo Low (pH 4.5-6) 2.01 8.81 -110.33 3 4 2 45 280.46 7 ↓
Lo Low (pH 4.5-6) 2.01 7.04 -96.17 3 4 2 48 280.46 7 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-3-[(1-ethyl-4-piperidyl)-methyl-amino]-2-(propylamino)propanenitrile (2S)-2-cyclopropyl-3-[(1-ethyl-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) 2.52 7.55 -35.71 2 4 1 43 293.479 8 ↓
Lo Low (pH 4.5-6) 2.52 8.2 -96.07 3 4 2 48 294.487 8 ↓
Lo Low (pH 4.5-6) 2.52 9.64 -103.42 3 4 2 45 294.487 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-cyclopropyl-3-[(1-ethyl-4-piperidyl)-methyl-amino]-2-(propylamino)propanenitrile (2R)-2-cyclopropyl-3-[(1-ethyl-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) 2.52 7.63 -37.65 2 4 1 43 293.479 8 ↓
Lo Low (pH 4.5-6) 2.52 7.81 -96.93 3 4 2 48 294.487 8 ↓
Lo Low (pH 4.5-6) 2.52 9.56 -111.22 3 4 2 45 294.487 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-cyclopropyl-2-(ethylamino)-3-[methyl-(1-methyl-4-piperidyl)amino]propanoic (2R)-2-cyclopropyl-2-(ethylamino…

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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 6.86 -72.87 3 5 1 64 284.424 7 ↓
Hi High (pH 8-9.5) -0.88 7.92 -64.61 2 5 0 60 283.416 7 ↓
Mid Mid (pH 6-8) -0.88 8.71 -135.53 4 5 2 66 285.432 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-cyclopropyl-2-(ethylamino)-3-[methyl-(1-methyl-4-piperidyl)amino]propanoic (2S)-2-cyclopropyl-2-(ethylamino…

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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 8.85 -69.04 3 5 1 64 284.424 7 ↓
Hi High (pH 8-9.5) -0.88 7.96 -62.81 2 5 0 60 283.416 7 ↓
Mid Mid (pH 6-8) -0.88 8.72 -134.87 4 5 2 66 285.432 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-amino-2-cyclopropyl-3-[methyl-(1-methyl-4-piperidyl)amino]propanamide (2S)-2-amino-2-cyclopropyl-3-[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) -0.17 0.83 -95.47 6 5 2 78 256.394 5 ↓
Mid Mid (pH 6-8) -0.17 0.53 -39.94 5 5 1 77 255.386 5 ↓
Lo Low (pH 4.5-6) -0.17 3.51 -216.23 7 5 3 80 257.402 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-amino-2-cyclopropyl-3-[methyl-(1-methyl-4-piperidyl)amino]propanamide (2R)-2-amino-2-cyclopropyl-3-[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) -0.17 0.88 -100.78 6 5 2 78 256.394 5 ↓
Mid Mid (pH 6-8) -0.17 0.17 -39.55 5 5 1 77 255.386 5 ↓
Lo Low (pH 4.5-6) -0.17 2.76 -207.65 7 5 3 80 257.402 5 ↓

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) 0.96 4.54 -37.83 3 5 1 60 270.397 6 ↓
Mid Mid (pH 6-8) 0.96 4.88 -94.34 4 5 2 62 271.405 6 ↓

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) 0.96 5.08 -35.21 3 5 1 60 270.397 6 ↓
Mid Mid (pH 6-8) 0.96 4.64 -96.6 4 5 2 62 271.405 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) 1.34 5.43 -37.77 3 5 1 60 284.424 7 ↓
Mid Mid (pH 6-8) 1.34 5.78 -93.78 4 5 2 62 285.432 7 ↓

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) 1.34 6.03 -35.24 3 5 1 60 284.424 7 ↓
Mid Mid (pH 6-8) 1.34 5.61 -96.78 4 5 2 62 285.432 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-cyclopropyl-2-(ethylamino)-3-[methyl-(1-methyl-4-piperidyl)amino]propanamide (2R)-2-cyclopropyl-2-(ethylamino…

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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) 0.58 2.49 -91.74 5 5 2 67 284.448 7 ↓
Hi High (pH 8-9.5) 0.58 4.4 -39.49 4 5 1 63 283.44 7 ↓
Lo Low (pH 4.5-6) 0.58 5.3 -104.81 5 5 2 64 284.448 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-cyclopropyl-2-(ethylamino)-3-[methyl-(1-methyl-4-piperidyl)amino]propanamide (2S)-2-cyclopropyl-2-(ethylamino…

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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) 0.58 2.77 -88.97 5 5 2 67 284.448 7 ↓
Hi High (pH 8-9.5) 0.58 3.36 -43.19 4 5 1 63 283.44 7 ↓
Lo Low (pH 4.5-6) 0.58 4.7 -104.72 5 5 2 64 284.448 7 ↓

Parameters Provided:

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filter.purchasability = annotated
page.format = targets
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Structural Results Found: (before additional filtering)

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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 = 243626 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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