UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

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) 2.48 7.99 -34.9 2 4 1 43 283.436 11 ↓

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) 2.48 8.29 -40.29 2 4 1 43 283.436 11 ↓

Analogs

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Popular Name: (2S)-2-(cyclopropylamino)-4-[cyclopropyl(isobutyl)amino]butanamide (2S)-2-(cyclopropylamino)-4-[cyc…

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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) 1.53 4.28 -39.17 4 4 1 60 254.398 9 ↓
Lo Low (pH 4.5-6) 1.53 5 -109.69 5 4 2 64 255.406 9 ↓

Analogs

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Popular Name: (2R)-2-(cyclopropylamino)-4-[cyclopropyl(isobutyl)amino]butanamide (2R)-2-(cyclopropylamino)-4-[cyc…

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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) 1.53 4.23 -44.16 4 4 1 60 254.398 9 ↓
Lo Low (pH 4.5-6) 1.53 4.89 -109.23 5 4 2 64 255.406 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(cyclopropylamino)-4-[cyclopropyl(isobutyl)amino]butanoic (2S)-2-(cyclopropylamino)-4-[cyc…

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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) 0.03 9.13 -75.26 3 4 1 61 255.382 9 ↓
Mid Mid (pH 6-8) 0.03 7.93 -47.26 2 4 0 57 254.374 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(cyclopropylamino)-4-[cyclopropyl(isobutyl)amino]butanoic (2R)-2-(cyclopropylamino)-4-[cyc…

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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) 0.03 9.03 -74.26 3 4 1 61 255.382 9 ↓
Mid Mid (pH 6-8) 0.03 7.8 -54.78 2 4 0 57 254.374 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) 2.10 8.24 -35.14 2 4 1 43 269.409 10 ↓

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) 2.10 8.19 -40.47 2 4 1 43 269.409 10 ↓

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 6.41 -33.95 2 5 1 52 285.408 12 ↓
Hi High (pH 8-9.5) 1.34 4.26 -4.78 1 5 0 51 284.4 12 ↓

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 6.28 -39.65 2 5 1 52 285.408 12 ↓
Hi High (pH 8-9.5) 1.34 4.28 -4.79 1 5 0 51 284.4 12 ↓

Analogs

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Popular Name: (2S)-2-(cyclopropylamino)-4-[cyclopropyl(2-methoxyethyl)amino]butanamide (2S)-2-(cyclopropylamino)-4-[cyc…

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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) 0.39 2.01 -39.29 4 5 1 69 256.37 10 ↓
Hi High (pH 8-9.5) 0.39 0.02 -6.24 3 5 0 68 255.362 10 ↓
Lo Low (pH 4.5-6) 0.39 2.93 -107.66 5 5 2 73 257.378 10 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(cyclopropylamino)-4-[cyclopropyl(2-methoxyethyl)amino]butanamide (2R)-2-(cyclopropylamino)-4-[cyc…

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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) 0.39 1.95 -43.37 4 5 1 69 256.37 10 ↓
Hi High (pH 8-9.5) 0.39 -0.19 -9.09 3 5 0 68 255.362 10 ↓
Lo Low (pH 4.5-6) 0.39 2.93 -107.91 5 5 2 73 257.378 10 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(cyclopropylamino)-4-[cyclopropyl(2-methoxyethyl)amino]butanoic (2S)-2-(cyclopropylamino)-4-[cyc…

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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 6.88 -75.09 3 5 1 70 257.354 10 ↓
Mid Mid (pH 6-8) -1.11 5.86 -47.93 2 5 0 66 256.346 10 ↓
Mid Mid (pH 6-8) -1.11 4.8 -32.47 2 5 0 69 256.346 10 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(cyclopropylamino)-4-[cyclopropyl(2-methoxyethyl)amino]butanoic (2R)-2-(cyclopropylamino)-4-[cyc…

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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 6.76 -75.37 3 5 1 70 257.354 10 ↓
Mid Mid (pH 6-8) -1.11 5.85 -55.49 2 5 0 66 256.346 10 ↓
Mid Mid (pH 6-8) -1.11 4.69 -35.87 2 5 0 69 256.346 10 ↓

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 5.97 -35.27 2 5 1 52 271.381 11 ↓
Hi High (pH 8-9.5) 0.96 3.98 -4.08 1 5 0 51 270.373 11 ↓

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 5.91 -40.18 2 5 1 52 271.381 11 ↓
Hi High (pH 8-9.5) 0.96 3.76 -7.06 1 5 0 51 270.373 11 ↓

Analogs

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Popular Name: (2R)-1-(cyclopropylamino)-3-[cyclopropyl(ethyl)amino]propan-2-ol (2R)-1-(cyclopropylamino)-3-[cyc…

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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) 0.59 3.89 -96.32 4 3 2 41 200.326 7 ↓
Hi High (pH 8-9.5) 0.59 4.45 -37.53 3 3 1 44 199.318 7 ↓

Analogs

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Popular Name: (2S)-1-(cyclopropylamino)-3-[cyclopropyl(ethyl)amino]propan-2-ol (2S)-1-(cyclopropylamino)-3-[cyc…

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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) 0.59 3.99 -94.02 4 3 2 41 200.326 7 ↓
Hi High (pH 8-9.5) 0.59 4.51 -37.27 3 3 1 44 199.318 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-(cyclopropylamino)-3-[cyclopropyl(methyl)amino]propan-2-ol (2R)-1-(cyclopropylamino)-3-[cyc…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.21 3.32 -95.71 4 3 2 41 186.299 6 ↓
Mid Mid (pH 6-8) 0.21 3.81 -38.51 3 3 1 44 185.291 6 ↓

Analogs

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Popular Name: (2S)-1-(cyclopropylamino)-3-[cyclopropyl(methyl)amino]propan-2-ol (2S)-1-(cyclopropylamino)-3-[cyc…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.21 3.29 -94.82 4 3 2 41 186.299 6 ↓
Mid Mid (pH 6-8) 0.21 3.81 -38.03 3 3 1 44 185.291 6 ↓

Analogs

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Popular Name: (2R)-1-(cyclopropylamino)-3-[cyclopropyl(propyl)amino]propan-2-ol (2R)-1-(cyclopropylamino)-3-[cyc…

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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) 1.09 5.02 -96.95 4 3 2 41 214.353 8 ↓
Hi High (pH 8-9.5) 1.09 5.51 -35.17 3 3 1 44 213.345 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-(cyclopropylamino)-3-[cyclopropyl(propyl)amino]propan-2-ol (2S)-1-(cyclopropylamino)-3-[cyc…

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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) 1.09 4.75 -96.62 4 3 2 41 214.353 8 ↓
Hi High (pH 8-9.5) 1.09 5.29 -36.82 3 3 1 44 213.345 8 ↓

Analogs

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Popular Name: (2S)-N,N'-dicyclopropyl-N',2-dimethyl-propane-1,3-diamine (2S)-N,N'-dicyclopropyl-N',2-dim…

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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) 1.60 7.17 -93.23 3 2 2 21 184.327 6 ↓
Mid Mid (pH 6-8) 1.60 4.98 -34.9 2 2 1 20 183.319 6 ↓

Analogs

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Popular Name: (2R)-N,N'-dicyclopropyl-N',2-dimethyl-propane-1,3-diamine (2R)-N,N'-dicyclopropyl-N',2-dim…

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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) 1.60 7.17 -93.3 3 2 2 21 184.327 6 ↓
Mid Mid (pH 6-8) 1.60 5.14 -34.38 2 2 1 20 183.319 6 ↓

Analogs

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Popular Name: (3S)-N1,N3-dicyclopropyl-N3-methyl-butane-1,3-diamine (3S)-N1,N3-dicyclopropyl-N3-meth…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.46 6.79 -97.84 3 2 2 21 184.327 6 ↓
Hi High (pH 8-9.5) 1.46 5.51 -29.01 2 2 1 16 183.319 6 ↓

Analogs

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Popular Name: (3R)-N1,N3-dicyclopropyl-N3-methyl-butane-1,3-diamine (3R)-N1,N3-dicyclopropyl-N3-meth…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.46 6.66 -96.89 3 2 2 21 184.327 6 ↓
Hi High (pH 8-9.5) 1.46 5.37 -30.23 2 2 1 16 183.319 6 ↓

Analogs

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Popular Name: (2S)-N,N'-dicyclopropyl-2-methyl-N'-propyl-propane-1,3-diamine (2S)-N,N'-dicyclopropyl-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) 2.48 8.54 -93.45 3 2 2 21 212.381 8 ↓
Hi High (pH 8-9.5) 2.48 7.39 -30.27 2 2 1 16 211.373 8 ↓

Analogs

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Popular Name: (2R)-N,N'-dicyclopropyl-2-methyl-N'-propyl-propane-1,3-diamine (2R)-N,N'-dicyclopropyl-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) 2.48 8.34 -93.78 3 2 2 21 212.381 8 ↓
Hi High (pH 8-9.5) 2.48 7.06 -30.29 2 2 1 16 211.373 8 ↓

Analogs

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Popular Name: (3S)-N1,N3-dicyclopropyl-N3-propyl-butane-1,3-diamine (3S)-N1,N3-dicyclopropyl-N3-prop…

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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) 2.34 7.91 -98.03 3 2 2 21 212.381 8 ↓
Hi High (pH 8-9.5) 2.34 6.6 -28.32 2 2 1 16 211.373 8 ↓

Analogs

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Popular Name: (3R)-N1,N3-dicyclopropyl-N3-propyl-butane-1,3-diamine (3R)-N1,N3-dicyclopropyl-N3-prop…

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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) 2.34 8.02 -94.03 3 2 2 21 212.381 8 ↓
Hi High (pH 8-9.5) 2.34 6.74 -29.35 2 2 1 16 211.373 8 ↓

Analogs

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Popular Name: (2S)-N,N'-dicyclopropyl-N'-ethyl-2-methyl-propane-1,3-diamine (2S)-N,N'-dicyclopropyl-N'-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) 1.98 7.81 -93.45 3 2 2 21 198.354 7 ↓
Mid Mid (pH 6-8) 1.98 5.69 -35.03 2 2 1 20 197.346 7 ↓

Analogs

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Popular Name: (2R)-N,N'-dicyclopropyl-N'-ethyl-2-methyl-propane-1,3-diamine (2R)-N,N'-dicyclopropyl-N'-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) 1.98 7.61 -96.27 3 2 2 21 198.354 7 ↓
Mid Mid (pH 6-8) 1.98 5.79 -35.02 2 2 1 20 197.346 7 ↓

Analogs

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Popular Name: (3S)-N1,N3-dicyclopropyl-N3-ethyl-butane-1,3-diamine (3S)-N1,N3-dicyclopropyl-N3-ethy…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.84 7.25 -95.73 3 2 2 21 198.354 7 ↓
Hi High (pH 8-9.5) 1.84 5.93 -27.54 2 2 1 16 197.346 7 ↓

Analogs

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Popular Name: (3R)-N1,N3-dicyclopropyl-N3-ethyl-butane-1,3-diamine (3R)-N1,N3-dicyclopropyl-N3-ethy…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.84 7.07 -96.38 3 2 2 21 198.354 7 ↓
Hi High (pH 8-9.5) 1.84 5.78 -28.7 2 2 1 16 197.346 7 ↓

Analogs

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Popular Name: (3S)-N1,N3-dicyclopropyl-N3-(2,2,2-trifluoroethyl)butane-1,3-diamine (3S)-N1,N3-dicyclopropyl-N3-(2,2…

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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) 2.38 5.97 -35.13 2 2 1 20 251.316 8 ↓
Lo Low (pH 4.5-6) 2.38 7.4 -104.29 3 2 2 21 252.324 8 ↓

Analogs

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Popular Name: (3R)-N1,N3-dicyclopropyl-N3-(2,2,2-trifluoroethyl)butane-1,3-diamine (3R)-N1,N3-dicyclopropyl-N3-(2,2…

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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) 2.38 5.67 -39.21 2 2 1 20 251.316 8 ↓
Lo Low (pH 4.5-6) 2.38 7.44 -101.92 3 2 2 21 252.324 8 ↓

Analogs

43972234
43972234
43972236
43972236
43972432
43972432
43972435
43972435
43972533
43972533

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Popular Name: (2S)-N-butyl-N,N'-dicyclopropyl-2-methyl-propane-1,3-diamine (2S)-N-butyl-N,N'-dicyclopropyl-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.04 9.32 -94.48 3 2 2 21 226.408 9 ↓

Analogs

43972234
43972234
43972236
43972236
43972432
43972432
43972435
43972435
43972533
43972533

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Popular Name: (2R)-N-butyl-N,N'-dicyclopropyl-2-methyl-propane-1,3-diamine (2R)-N-butyl-N,N'-dicyclopropyl-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.04 9.12 -94.84 3 2 2 21 226.408 9 ↓

Analogs

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Popular Name: (3S)-N3-butyl-N1,N3-dicyclopropyl-butane-1,3-diamine (3S)-N3-butyl-N1,N3-dicyclopropy…

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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) 2.90 8.69 -99.08 3 2 2 21 226.408 9 ↓
Hi High (pH 8-9.5) 2.90 7.38 -29.03 2 2 1 16 225.4 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N3-butyl-N1,N3-dicyclopropyl-butane-1,3-diamine (3R)-N3-butyl-N1,N3-dicyclopropy…

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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) 2.90 8.8 -95.01 3 2 2 21 226.408 9 ↓
Hi High (pH 8-9.5) 2.90 7.52 -29.96 2 2 1 16 225.4 9 ↓

Analogs

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Popular Name: (2S)-N,N'-dicyclopropyl-N'-isobutyl-2-methyl-propane-1,3-diamine (2S)-N,N'-dicyclopropyl-N'-isobu…

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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) 2.73 9.2 -95.08 3 2 2 21 226.408 8 ↓
Mid Mid (pH 6-8) 2.73 6.96 -34.77 2 2 1 20 225.4 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N,N'-dicyclopropyl-N'-isobutyl-2-methyl-propane-1,3-diamine (2R)-N,N'-dicyclopropyl-N'-isobu…

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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) 2.73 8.99 -97.56 3 2 2 21 226.408 8 ↓
Mid Mid (pH 6-8) 2.73 7.83 -33.17 2 2 1 20 225.4 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N1,N3-dicyclopropyl-N3-isobutyl-butane-1,3-diamine (3S)-N1,N3-dicyclopropyl-N3-isob…

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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) 2.58 8.52 -98.33 3 2 2 21 226.408 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N1,N3-dicyclopropyl-N3-isobutyl-butane-1,3-diamine (3R)-N1,N3-dicyclopropyl-N3-isob…

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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) 2.58 8.51 -95.46 3 2 2 21 226.408 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N,N'-dicyclopropyl-N'-(2-methoxyethyl)-2-methyl-propane-1,3-diamine (2S)-N,N'-dicyclopropyl-N'-(2-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) 1.59 5.09 -34.85 2 3 1 29 227.372 9 ↓
Mid Mid (pH 6-8) 1.59 6.93 -93.52 3 3 2 30 228.38 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N,N'-dicyclopropyl-N'-(2-methoxyethyl)-2-methyl-propane-1,3-diamine (2R)-N,N'-dicyclopropyl-N'-(2-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) 1.59 5.2 -32.58 2 3 1 29 227.372 9 ↓
Mid Mid (pH 6-8) 1.59 6.95 -94.11 3 3 2 30 228.38 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N1,N3-dicyclopropyl-N3-(2-methoxyethyl)butane-1,3-diamine (3S)-N1,N3-dicyclopropyl-N3-(2-m…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.44 4.55 -34.43 2 3 1 29 227.372 9 ↓
Mid Mid (pH 6-8) 1.44 6.67 -98.63 3 3 2 30 228.38 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N1,N3-dicyclopropyl-N3-(2-methoxyethyl)butane-1,3-diamine (3R)-N1,N3-dicyclopropyl-N3-(2-m…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.44 4.83 -35.33 2 3 1 29 227.372 9 ↓
Mid Mid (pH 6-8) 1.44 6.7 -90.85 3 3 2 30 228.38 9 ↓

Parameters Provided:

ring.id = 101491
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 = 101491 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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