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Analogs

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Popular Name: (1R)-1-cyclopropyl-N'-methyl-N'-[[(3S)-1-methylpyrrolidin-3-yl]methyl]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) 0.61 4.47 -98.54 4 3 2 35 213.369 5 ↓
Mid Mid (pH 6-8) 0.61 6.27 -211.32 5 3 3 37 214.377 5 ↓

Analogs

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Popular Name: (1R)-1-cyclopropyl-N'-methyl-N'-[[(3R)-1-methylpyrrolidin-3-yl]methyl]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) 0.61 4.54 -90.11 4 3 2 35 213.369 5 ↓
Mid Mid (pH 6-8) 0.61 6.34 -201.55 5 3 3 37 214.377 5 ↓

Analogs

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Popular Name: (1R)-1-cyclopropyl-N,N'-dimethyl-N'-[[(3R)-1-methylpyrrolidin-3-yl]methyl]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) 1.52 6.05 -85.47 3 3 2 24 227.396 6 ↓
Hi High (pH 8-9.5) 1.52 4.3 -31.83 2 3 1 20 226.388 6 ↓
Mid Mid (pH 6-8) 1.52 7.75 -195.78 4 3 3 25 228.404 6 ↓

Analogs

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Popular Name: (1S)-1-cyclopropyl-N,N'-dimethyl-N'-[[(3R)-1-methylpyrrolidin-3-yl]methyl]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) 1.52 6.26 -82.7 3 3 2 24 227.396 6 ↓
Hi High (pH 8-9.5) 1.52 5.7 -31.87 2 3 1 20 226.388 6 ↓
Mid Mid (pH 6-8) 1.52 8.12 -186.66 4 3 3 25 228.404 6 ↓

Analogs

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Popular Name: (1R)-1-cyclopropyl-2-[methyl-[[(3S)-1-methylpyrrolidin-3-yl]methyl]amino]ethanol (1R)-1-cyclopropyl-2-[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) 1.10 5.89 -96.4 3 3 2 29 214.353 5 ↓
Mid Mid (pH 6-8) 1.10 2.82 -36.61 2 3 1 28 213.345 5 ↓
Mid Mid (pH 6-8) 1.10 3.7 -31.67 2 3 1 28 213.345 5 ↓

Analogs

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Popular Name: (1R)-1-cyclopropyl-2-[methyl-[[(3R)-1-methylpyrrolidin-3-yl]methyl]amino]ethanol (1R)-1-cyclopropyl-2-[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) 1.10 5.59 -96.69 3 3 2 29 214.353 5 ↓
Mid Mid (pH 6-8) 1.10 3.38 -34.58 2 3 1 28 213.345 5 ↓
Mid Mid (pH 6-8) 1.10 3.01 -36.61 2 3 1 28 213.345 5 ↓

Analogs

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Popular Name: (1R)-1-cyclopropyl-N-ethyl-N'-methyl-N'-[[(3R)-1-methylpyrrolidin-3-yl]methyl]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) 1.89 6.58 -80.27 3 3 2 24 241.423 7 ↓
Hi High (pH 8-9.5) 1.89 5.17 -31.8 2 3 1 20 240.415 7 ↓
Mid Mid (pH 6-8) 1.89 8.57 -185.92 4 3 3 25 242.431 7 ↓

Analogs

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Popular Name: (1S)-1-cyclopropyl-N-ethyl-N'-methyl-N'-[[(3R)-1-methylpyrrolidin-3-yl]methyl]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) 1.89 6.59 -81.9 3 3 2 24 241.423 7 ↓
Hi High (pH 8-9.5) 1.89 6.38 -31.27 2 3 1 20 240.415 7 ↓
Mid Mid (pH 6-8) 1.89 8.57 -187.1 4 3 3 25 242.431 7 ↓

Analogs

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Popular Name: (1R)-1-cyclopropyl-N'-methyl-N'-[[(3R)-1-methylpyrrolidin-3-yl]methyl]-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) 2.40 7.67 -84.15 3 3 2 24 255.45 8 ↓
Hi High (pH 8-9.5) 2.40 7.11 -32.91 2 3 1 20 254.442 8 ↓
Mid Mid (pH 6-8) 2.40 9.43 -198.61 4 3 3 25 256.458 8 ↓

Analogs

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Popular Name: (1S)-1-cyclopropyl-N'-methyl-N'-[[(3R)-1-methylpyrrolidin-3-yl]methyl]-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) 2.40 9.62 -84.48 3 3 2 24 255.45 8 ↓
Hi High (pH 8-9.5) 2.40 6.2 -31.47 2 3 1 20 254.442 8 ↓
Mid Mid (pH 6-8) 2.40 9.45 -197.91 4 3 3 25 256.458 8 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-2-(methylamino)-3-[methyl-[[(3R)-1-methylpyrrolidin-3-yl]methyl]amino]propanenitr (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) 1.37 5.27 -39.01 2 4 1 43 251.398 6 ↓
Mid Mid (pH 6-8) 1.37 7.51 -100.86 3 4 2 45 252.406 6 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-2-(methylamino)-3-[methyl-[[(3R)-1-methylpyrrolidin-3-yl]methyl]amino]propanenitr (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) 1.37 3.85 -40.34 2 4 1 43 251.398 6 ↓
Mid Mid (pH 6-8) 1.37 7.42 -108.48 3 4 2 45 252.406 6 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-2-(isopropylamino)-3-[methyl-[[(3R)-1-methylpyrrolidin-3-yl]methyl]amino]propanen (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) 2.05 6.6 -35.49 2 4 1 43 279.452 7 ↓
Mid Mid (pH 6-8) 2.05 7.48 -104.27 3 4 2 45 280.46 7 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-2-(isopropylamino)-3-[methyl-[[(3R)-1-methylpyrrolidin-3-yl]methyl]amino]propanen (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) 2.05 6.84 -37.74 2 4 1 43 279.452 7 ↓
Mid Mid (pH 6-8) 2.05 8.72 -109.41 3 4 2 45 280.46 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-amino-2-cyclopropyl-3-[methyl-[[(3S)-1-methylpyrrolidin-3-yl]methyl]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) 1.00 4.37 -31.59 3 4 1 57 237.371 5 ↓
Lo Low (pH 4.5-6) 1.00 4.06 -98.96 4 4 2 59 238.379 5 ↓
Lo Low (pH 4.5-6) 1.00 6.22 -99.14 4 4 2 59 238.379 5 ↓

Analogs

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Popular Name: (2R)-2-amino-2-cyclopropyl-3-[methyl-[[(3R)-1-methylpyrrolidin-3-yl]methyl]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) 1.00 3.51 -41.38 3 4 1 57 237.371 5 ↓
Lo Low (pH 4.5-6) 1.00 4.26 -105.31 4 4 2 59 238.379 5 ↓
Lo Low (pH 4.5-6) 1.00 5.55 -104.76 4 4 2 59 238.379 5 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-2-(ethylamino)-3-[methyl-[[(3R)-1-methylpyrrolidin-3-yl]methyl]amino]propanenitri (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) 1.75 6.29 -35.62 2 4 1 43 265.425 7 ↓
Mid Mid (pH 6-8) 1.75 8.17 -101.73 3 4 2 45 266.433 7 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-2-(ethylamino)-3-[methyl-[[(3R)-1-methylpyrrolidin-3-yl]methyl]amino]propanenitri (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) 1.75 7.44 -38.96 2 4 1 43 265.425 7 ↓
Mid Mid (pH 6-8) 1.75 8.26 -108.55 3 4 2 45 266.433 7 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-3-[methyl-[[(3R)-1-methylpyrrolidin-3-yl]methyl]amino]-2-(propylamino)propanenitr (2S)-2-cyclopropyl-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) 2.25 7.23 -35.83 2 4 1 43 279.452 8 ↓
Mid Mid (pH 6-8) 2.25 9.1 -102.17 3 4 2 45 280.46 8 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-3-[methyl-[[(3R)-1-methylpyrrolidin-3-yl]methyl]amino]-2-(propylamino)propanenitr (2R)-2-cyclopropyl-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) 2.25 7.13 -37.92 2 4 1 43 279.452 8 ↓
Mid Mid (pH 6-8) 2.25 9 -109.8 3 4 2 45 280.46 8 ↓

Analogs

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Popular Name: (2S)-2-amino-2-cyclopropyl-3-[methyl-[[(3S)-1-methylpyrrolidin-3-yl]methyl]amino]propanoic (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) -1.52 5.09 -76.59 4 5 1 75 256.37 6 ↓
Hi High (pH 8-9.5) -1.52 5.16 -47.65 3 5 0 74 255.362 6 ↓
Mid Mid (pH 6-8) -1.52 6.87 -144.04 5 5 2 77 257.378 6 ↓

Analogs

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Popular Name: (2S)-2-amino-2-cyclopropyl-3-[methyl-[[(3R)-1-methylpyrrolidin-3-yl]methyl]amino]propanoic (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) -1.52 4.95 -71.54 4 5 1 75 256.37 6 ↓
Hi High (pH 8-9.5) -1.52 5.3 -54.93 3 5 0 74 255.362 6 ↓
Mid Mid (pH 6-8) -1.52 6.73 -148.31 5 5 2 77 257.378 6 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-2-(ethylamino)-3-[methyl-[[(3R)-1-methylpyrrolidin-3-yl]methyl]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) -0.77 6.95 -56.78 3 5 1 64 284.424 8 ↓
Hi High (pH 8-9.5) -0.77 6.15 -55.6 2 5 0 60 283.416 8 ↓
Mid Mid (pH 6-8) -0.77 4.52 -32.77 2 5 0 63 283.416 8 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-2-(ethylamino)-3-[methyl-[[(3R)-1-methylpyrrolidin-3-yl]methyl]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) -0.77 7.07 -70.03 3 5 1 64 284.424 8 ↓
Hi High (pH 8-9.5) -0.77 6.81 -54.7 2 5 0 60 283.416 8 ↓
Mid Mid (pH 6-8) -0.77 4.84 -28.13 2 5 0 63 283.416 8 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-2-(methylamino)-3-[methyl-[[(3R)-1-methylpyrrolidin-3-yl]methyl]amino]propanoic (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) -1.15 6.01 -73.5 3 5 1 64 270.397 7 ↓
Hi High (pH 8-9.5) -1.15 6.07 -60.69 2 5 0 60 269.389 7 ↓
Mid Mid (pH 6-8) -1.15 5.41 -66.26 3 5 1 64 270.397 7 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-2-(methylamino)-3-[methyl-[[(3R)-1-methylpyrrolidin-3-yl]methyl]amino]propanoic (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) -1.15 8.38 -73.33 3 5 1 64 270.397 7 ↓
Hi High (pH 8-9.5) -1.15 7.37 -63.43 2 5 0 60 269.389 7 ↓
Mid Mid (pH 6-8) -1.15 5.72 -32.22 2 5 0 63 269.389 7 ↓

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) 1.45 5.79 -32.92 2 5 1 46 284.424 8 ↓
Mid Mid (pH 6-8) 1.45 7.03 -84.37 3 5 2 51 285.432 8 ↓
Mid Mid (pH 6-8) 1.45 4.14 -10.07 2 5 0 46 284.424 8 ↓

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) 1.45 6.54 -35.14 2 5 1 46 284.424 8 ↓
Mid Mid (pH 6-8) 1.45 6.76 -91.72 3 5 2 51 285.432 8 ↓
Mid Mid (pH 6-8) 1.45 8.62 -97.15 3 5 2 47 285.432 8 ↓

Analogs

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Popular Name: (2S)-2-amino-2-cyclopropyl-3-[methyl-[[(3S)-1-methylpyrrolidin-3-yl]methyl]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) -0.06 0.93 -106 6 5 2 78 256.394 6 ↓
Mid Mid (pH 6-8) -0.06 1.58 -36.02 5 5 1 77 255.386 6 ↓
Lo Low (pH 4.5-6) -0.06 2.59 -110.13 6 5 2 78 256.394 6 ↓

Analogs

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Popular Name: (2S)-2-amino-2-cyclopropyl-3-[methyl-[[(3R)-1-methylpyrrolidin-3-yl]methyl]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) -0.06 1.12 -104.66 6 5 2 78 256.394 6 ↓
Mid Mid (pH 6-8) -0.06 0.67 -37.93 5 5 1 77 255.386 6 ↓
Lo Low (pH 4.5-6) -0.06 2.67 -109.79 6 5 2 78 256.394 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) 1.83 6.75 -37.13 2 5 1 46 298.451 9 ↓
Mid Mid (pH 6-8) 1.83 8.47 -85.25 3 5 2 51 299.459 9 ↓
Mid Mid (pH 6-8) 1.83 7.76 -98.04 3 5 2 47 299.459 9 ↓

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) 1.83 5.81 -36.32 2 5 1 46 298.451 9 ↓
Mid Mid (pH 6-8) 1.83 7.25 -88.75 3 5 2 51 299.459 9 ↓
Mid Mid (pH 6-8) 1.83 9.22 -98.07 3 5 2 47 299.459 9 ↓

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) 1.08 5.32 -35.07 3 5 1 60 270.397 7 ↓
Mid Mid (pH 6-8) 1.08 5.45 -84.74 4 5 2 62 271.405 7 ↓
Lo Low (pH 4.5-6) 1.08 6.41 -103.39 4 5 2 61 271.405 7 ↓

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) 1.08 5.23 -35.49 3 5 1 60 270.397 7 ↓
Mid Mid (pH 6-8) 1.08 5.53 -85.88 4 5 2 62 271.405 7 ↓
Lo Low (pH 4.5-6) 1.08 6.4 -100.33 4 5 2 61 271.405 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) 1.45 6.17 -34.61 3 5 1 60 284.424 8 ↓
Mid Mid (pH 6-8) 1.45 5.8 -95.71 4 5 2 62 285.432 8 ↓
Lo Low (pH 4.5-6) 1.45 8.07 -96.42 4 5 2 61 285.432 8 ↓

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) 1.45 6.02 -32.82 3 5 1 60 284.424 8 ↓
Mid Mid (pH 6-8) 1.45 6.29 -88.31 4 5 2 62 285.432 8 ↓
Lo Low (pH 4.5-6) 1.45 7.3 -102 4 5 2 61 285.432 8 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-2-(ethylamino)-3-[methyl-[[(3R)-1-methylpyrrolidin-3-yl]methyl]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) 0.70 4.84 -88.14 5 5 2 67 284.448 8 ↓
Hi High (pH 8-9.5) 0.70 4.49 -38.92 4 5 1 63 283.44 8 ↓
Lo Low (pH 4.5-6) 0.70 5.45 -103.66 5 5 2 64 284.448 8 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-2-(ethylamino)-3-[methyl-[[(3R)-1-methylpyrrolidin-3-yl]methyl]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) 0.70 3.1 -93.92 5 5 2 67 284.448 8 ↓
Hi High (pH 8-9.5) 0.70 2.06 -39.95 4 5 1 63 283.44 8 ↓
Lo Low (pH 4.5-6) 0.70 5.87 -103.33 5 5 2 64 284.448 8 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-3-[methyl-[[(3R)-1-methylpyrrolidin-3-yl]methyl]amino]-2-(propylamino)propanoic (2R)-2-cyclopropyl-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) -0.27 7.71 -56.43 3 5 1 64 298.451 9 ↓
Hi High (pH 8-9.5) -0.27 6.91 -55.66 2 5 0 60 297.443 9 ↓
Mid Mid (pH 6-8) -0.27 7.31 -70.67 3 5 1 64 298.451 9 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-3-[methyl-[[(3R)-1-methylpyrrolidin-3-yl]methyl]amino]-2-(propylamino)propanoic (2S)-2-cyclopropyl-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) -0.27 7.84 -70.63 3 5 1 64 298.451 9 ↓
Hi High (pH 8-9.5) -0.27 7.56 -54.66 2 5 0 60 297.443 9 ↓
Mid Mid (pH 6-8) -0.27 5.59 -28 2 5 0 63 297.443 9 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-2-(isopropylamino)-3-[methyl-[[(3R)-1-methylpyrrolidin-3-yl]methyl]amino]propanoi (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) -0.47 7.31 -73.65 3 5 1 64 298.451 8 ↓
Hi High (pH 8-9.5) -0.47 6.81 -55.55 2 5 0 60 297.443 8 ↓
Mid Mid (pH 6-8) -0.47 4.66 -31.9 2 5 0 63 297.443 8 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-2-(isopropylamino)-3-[methyl-[[(3R)-1-methylpyrrolidin-3-yl]methyl]amino]propanoi (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) -0.47 7.16 -66.78 3 5 1 64 298.451 8 ↓
Hi High (pH 8-9.5) -0.47 7 -56.23 2 5 0 60 297.443 8 ↓
Mid Mid (pH 6-8) -0.47 4.6 -27.32 2 5 0 63 297.443 8 ↓

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) 1.83 6.41 -41.15 2 5 1 46 298.451 9 ↓
Mid Mid (pH 6-8) 1.83 5.32 -33.39 2 5 1 46 298.451 9 ↓
Mid Mid (pH 6-8) 1.83 8.4 -102.92 3 5 2 47 299.459 9 ↓

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) 1.83 7.06 -34.98 2 5 1 46 298.451 9 ↓
Mid Mid (pH 6-8) 1.83 6.43 -35.16 2 5 1 46 298.451 9 ↓
Mid Mid (pH 6-8) 1.83 9.03 -97.61 3 5 2 47 299.459 9 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-2-(methylamino)-3-[methyl-[[(3R)-1-methylpyrrolidin-3-yl]methyl]amino]propanamide (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) 0.32 4.03 -90.08 5 5 2 67 270.421 7 ↓
Hi High (pH 8-9.5) 0.32 3.65 -39.04 4 5 1 63 269.413 7 ↓
Mid Mid (pH 6-8) 0.32 0.45 -32.15 4 5 1 63 269.413 7 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-2-(methylamino)-3-[methyl-[[(3R)-1-methylpyrrolidin-3-yl]methyl]amino]propanamide (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) 0.32 2.31 -96.3 5 5 2 67 270.421 7 ↓
Hi High (pH 8-9.5) 0.32 1.18 -39.95 4 5 1 63 269.413 7 ↓
Mid Mid (pH 6-8) 0.32 2.39 -36.13 4 5 1 63 269.413 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-cyclopropyl-3-[methyl-[[(3R)-1-methylpyrrolidin-3-yl]methyl]amino]-2-(propylamino)propanamide (2R)-2-cyclopropyl-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) 1.20 5.55 -89.77 5 5 2 67 298.475 9 ↓
Hi High (pH 8-9.5) 1.20 4.37 -37.55 4 5 1 63 297.467 9 ↓
Lo Low (pH 4.5-6) 1.20 4.91 -99.01 5 5 2 64 298.475 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-cyclopropyl-3-[methyl-[[(3R)-1-methylpyrrolidin-3-yl]methyl]amino]-2-(propylamino)propanamide (2S)-2-cyclopropyl-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) 1.20 3.98 -97.45 5 5 2 67 298.475 9 ↓
Hi High (pH 8-9.5) 1.20 4.53 -35.53 4 5 1 63 297.467 9 ↓
Lo Low (pH 4.5-6) 1.20 6.56 -101.81 5 5 2 64 298.475 9 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-2-(isopropylamino)-3-[methyl-[[(3R)-1-methylpyrrolidin-3-yl]methyl]amino]propanam (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) 0.99 4.89 -86.42 5 5 2 67 298.475 8 ↓
Hi High (pH 8-9.5) 0.99 4.04 -36.35 4 5 1 63 297.467 8 ↓
Lo Low (pH 4.5-6) 0.99 5.49 -185.39 6 5 3 69 299.483 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-cyclopropyl-2-(isopropylamino)-3-[methyl-[[(3R)-1-methylpyrrolidin-3-yl]methyl]amino]propanam (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) 0.99 4.29 -78.23 5 5 2 67 298.475 8 ↓
Hi High (pH 8-9.5) 0.99 4.99 -36.25 4 5 1 63 297.467 8 ↓
Lo Low (pH 4.5-6) 0.99 5.73 -207.73 6 5 3 69 299.483 8 ↓

Parameters Provided:

ring.id = 245500
filter.purchasability = annotated
page.format = targets
page.num = 1

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 = 245500 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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