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ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (2R)-3-chloro-2-methyl-1-[4-(2-thienylmethyl)-1,4-diazepan-1-yl]propan-1-one (2R)-3-chloro-2-methyl-1-[4-(2-t…

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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 9.16 -42.67 1 3 1 25 301.863 4 ↓
Mid Mid (pH 6-8) 2.48 7.27 -7.8 0 3 0 24 300.855 4 ↓

Analogs

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Popular Name: (2S)-3-chloro-2-methyl-1-[4-(2-thienylmethyl)-1,4-diazepan-1-yl]propan-1-one (2S)-3-chloro-2-methyl-1-[4-(2-t…

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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 9.22 -42.39 1 3 1 25 301.863 4 ↓
Mid Mid (pH 6-8) 2.48 7.33 -7.76 0 3 0 24 300.855 4 ↓

Analogs

43605122
43605122

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Popular Name: 3-(ethylamino)-1-[4-(2-thienylmethyl)-1,4-diazepan-1-yl]propan-1-one 3-(ethylamino)-1-[4-(2-thienylme…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.21 8.34 -95.68 3 4 2 41 297.468 6 ↓
Mid Mid (pH 6-8) 1.21 6.46 -45.26 2 4 1 40 296.46 6 ↓

Analogs

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Popular Name: 2-(ethylamino)-2-methyl-1-[4-(2-thienylmethyl)-1,4-diazepan-1-yl]propan-1-one 2-(ethylamino)-2-methyl-1-[4-(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) 2.09 6.45 -41.05 2 4 1 40 310.487 5 ↓
Hi High (pH 8-9.5) 2.09 6.36 -7.36 1 4 0 36 309.479 5 ↓
Mid Mid (pH 6-8) 2.09 8.07 -91.72 3 4 2 41 311.495 5 ↓

Analogs

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Popular Name: 2-methyl-2-(methylamino)-1-[4-(2-thienylmethyl)-1,4-diazepan-1-yl]propan-1-one 2-methyl-2-(methylamino)-1-[4-(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) 1.72 5.6 -43.27 2 4 1 40 296.46 4 ↓
Hi High (pH 8-9.5) 1.72 5.36 -7.72 1 4 0 36 295.452 4 ↓
Mid Mid (pH 6-8) 1.72 7.26 -92.02 3 4 2 41 297.468 4 ↓

Analogs

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Popular Name: (2S)-2-bromo-1-[4-(2-thienylmethyl)-1,4-diazepan-1-yl]butan-1-one (2S)-2-bromo-1-[4-(2-thienylmeth…

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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 7.55 -6.64 0 3 0 24 345.306 4 ↓
Mid Mid (pH 6-8) 2.73 9.45 -42.82 1 3 1 25 346.314 4 ↓

Analogs

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Popular Name: (2R)-2-bromo-1-[4-(2-thienylmethyl)-1,4-diazepan-1-yl]butan-1-one (2R)-2-bromo-1-[4-(2-thienylmeth…

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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 7.56 -6.09 0 3 0 24 345.306 4 ↓
Mid Mid (pH 6-8) 2.73 9.46 -45.55 1 3 1 25 346.314 4 ↓

Analogs

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Popular Name: N-carbamoyl-4-[4-(2-thienylmethyl)-1,4-diazepan-1-yl]butanamide N-carbamoyl-4-[4-(2-thienylmethy…

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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) 0.73 4.5 -54.15 4 6 1 80 325.458 6 ↓
Mid Mid (pH 6-8) 0.73 2.66 -20.1 3 6 0 79 324.45 6 ↓

Analogs

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Popular Name: 4-amino-4-methyl-1-[4-(2-thienylmethyl)-1,4-diazepan-1-yl]pentan-1-one 4-amino-4-methyl-1-[4-(2-thienyl…

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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) 1.88 7.39 -92.35 4 4 2 52 311.495 5 ↓
Mid Mid (pH 6-8) 1.88 5.5 -45.49 3 4 1 51 310.487 5 ↓

Analogs

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Popular Name: 2-[2-oxo-2-[4-(2-thienylmethyl)-1,4-diazepan-1-yl]ethoxy]acetic 2-[2-oxo-2-[4-(2-thienylmethyl)-…

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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 9.07 -79.06 1 6 0 74 312.391 6 ↓
Mid Mid (pH 6-8) 0.35 7.2 -59.02 0 6 -1 73 311.383 6 ↓

Analogs

41238157
41238157

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Popular Name: (2R)-2-(1,4-diazepan-1-yl)-2-(2-thienyl)acetonitrile (2R)-2-(1,4-diazepan-1-yl)-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) 1.18 3.8 -43.43 2 3 1 44 222.337 2 ↓

Analogs

41238154
41238154

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Popular Name: (2S)-2-(1,4-diazepan-1-yl)-2-(2-thienyl)acetonitrile (2S)-2-(1,4-diazepan-1-yl)-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) 1.18 3.96 -45.07 2 3 1 44 222.337 2 ↓

Analogs

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Popular Name: 5-amino-1-[4-(2-thienylmethyl)-1,4-diazepan-1-yl]pentan-1-one 5-amino-1-[4-(2-thienylmethyl)-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) 0.97 7.23 -94.6 4 4 2 52 297.468 6 ↓
Mid Mid (pH 6-8) 0.97 5.36 -50.16 3 4 1 51 296.46 6 ↓

Analogs

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Popular Name: (4S)-4-amino-1-[4-(2-thienylmethyl)-1,4-diazepan-1-yl]pentan-1-one (4S)-4-amino-1-[4-(2-thienylmeth…

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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 7.14 -100.71 4 4 2 52 297.468 5 ↓
Mid Mid (pH 6-8) 0.87 5.25 -53.25 3 4 1 51 296.46 5 ↓

Analogs

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Popular Name: (4R)-4-amino-1-[4-(2-thienylmethyl)-1,4-diazepan-1-yl]pentan-1-one (4R)-4-amino-1-[4-(2-thienylmeth…

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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 7.15 -104.67 4 4 2 52 297.468 5 ↓
Mid Mid (pH 6-8) 0.87 5.26 -53.57 3 4 1 51 296.46 5 ↓

Analogs

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Popular Name: 1-[(5-bromo-2-thienyl)methyl]-4-methylsulfonyl-1,4-diazepane 1-[(5-bromo-2-thienyl)methyl]-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) 2.11 3.23 -10.94 0 4 0 41 353.307 3 ↓
Mid Mid (pH 6-8) 2.11 5.23 -48.23 1 4 1 42 354.315 3 ↓

Analogs

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Popular Name: (2R)-2-(1,4-diazepan-1-yl)-2-(2-thienyl)acetamide (2R)-2-(1,4-diazepan-1-yl)-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) 0.12 0.5 -43.85 4 4 1 63 240.352 3 ↓
Hi High (pH 8-9.5) 0.12 -0.71 -8.42 3 4 0 58 239.344 3 ↓
Hi High (pH 8-9.5) 0.12 1.13 -33.33 4 4 1 60 240.352 3 ↓

Analogs

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Popular Name: (2S)-2-(1,4-diazepan-1-yl)-2-(2-thienyl)acetamide (2S)-2-(1,4-diazepan-1-yl)-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) 0.12 -0.19 -38.36 4 4 1 63 240.352 3 ↓
Hi High (pH 8-9.5) 0.12 1.14 -29.64 4 4 1 60 240.352 3 ↓
Hi High (pH 8-9.5) 0.12 -0.88 -7.7 3 4 0 58 239.344 3 ↓

Analogs

12954320
12954320
12954322
12954322

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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) 1.25 3.66 -38.91 2 4 1 46 255.363 4 ↓

Analogs

12954320
12954320
12954322
12954322

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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) 1.25 4.33 -38.53 2 4 1 46 255.363 4 ↓

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) 1.63 4.58 -38.62 2 4 1 46 269.39 5 ↓

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) 1.63 5.52 -42.27 2 4 1 46 269.39 5 ↓

Analogs

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Popular Name: (2R)-2-(1,4-diazepan-1-yl)-2-(2-thienyl)ethanol (2R)-2-(1,4-diazepan-1-yl)-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) 0.76 1.88 -32 3 3 1 37 227.353 3 ↓
Hi High (pH 8-9.5) 0.76 -0.12 -4.43 2 3 0 35 226.345 3 ↓

Analogs

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Popular Name: (2S)-2-(1,4-diazepan-1-yl)-2-(2-thienyl)ethanol (2S)-2-(1,4-diazepan-1-yl)-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) 0.76 1.8 -28.98 3 3 1 37 227.353 3 ↓
Hi High (pH 8-9.5) 0.76 -0.32 -4.38 2 3 0 35 226.345 3 ↓

Analogs

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Popular Name: (2R)-2-(1,4-diazepan-1-yl)-2-(3-methyl-2-thienyl)acetonitrile (2R)-2-(1,4-diazepan-1-yl)-2-(3-…

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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) 1.55 4.34 -43.33 2 3 1 44 236.364 2 ↓

Analogs

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Popular Name: (2S)-2-(1,4-diazepan-1-yl)-2-(3-methyl-2-thienyl)acetonitrile (2S)-2-(1,4-diazepan-1-yl)-2-(3-…

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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) 1.55 3.89 -43.98 2 3 1 44 236.364 2 ↓

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) 1.63 4.86 -38.54 2 4 1 46 269.39 4 ↓

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) 1.63 4.23 -39.04 2 4 1 46 269.39 4 ↓

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) 2.01 5.15 -38.81 2 4 1 46 283.417 5 ↓

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) 2.01 5.78 -38.36 2 4 1 46 283.417 5 ↓

Analogs

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Popular Name: (2R)-2-(1,4-diazepan-1-yl)-2-(3-methyl-2-thienyl)ethanol (2R)-2-(1,4-diazepan-1-yl)-2-(3-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.14 2.37 -29.56 3 3 1 37 241.38 3 ↓
Hi High (pH 8-9.5) 1.14 0.25 -4.95 2 3 0 35 240.372 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(1,4-diazepan-1-yl)-2-(3-methyl-2-thienyl)ethanol (2S)-2-(1,4-diazepan-1-yl)-2-(3-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.14 2.35 -28.79 3 3 1 37 241.38 3 ↓
Hi High (pH 8-9.5) 1.14 0.25 -4.5 2 3 0 35 240.372 3 ↓

Analogs

19933886
19933886
19933888
19933888

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Popular Name: (2R)-2-(1,4-diazepan-1-yl)-2-(5-methyl-2-thienyl)acetonitrile (2R)-2-(1,4-diazepan-1-yl)-2-(5-…

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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 4.63 -43.45 2 3 1 44 236.364 2 ↓

Analogs

19933886
19933886
19933888
19933888

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Popular Name: (2S)-2-(1,4-diazepan-1-yl)-2-(5-methyl-2-thienyl)acetonitrile (2S)-2-(1,4-diazepan-1-yl)-2-(5-…

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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 4.14 -44.02 2 3 1 44 236.364 2 ↓

Analogs

43243254
43243254
43243256
43243256

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Popular Name: (2R)-2-(1,4-diazepan-1-yl)-2-(5-methyl-2-thienyl)acetamide (2R)-2-(1,4-diazepan-1-yl)-2-(5-…

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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) 0.34 1.33 -43.88 4 4 1 63 254.379 3 ↓

Analogs

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Popular Name: (2S)-2-(1,4-diazepan-1-yl)-2-(5-methyl-2-thienyl)acetamide (2S)-2-(1,4-diazepan-1-yl)-2-(5-…

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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) 0.34 1.34 -43.35 4 4 1 63 254.379 3 ↓

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) 1.47 5.16 -38.63 2 4 1 46 269.39 4 ↓

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) 1.47 5.41 -41.97 2 4 1 46 269.39 4 ↓

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) 1.85 5.41 -38.86 2 4 1 46 283.417 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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) 1.85 6.35 -42.32 2 4 1 46 283.417 5 ↓

Analogs

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Popular Name: (2R)-2-(1,4-diazepan-1-yl)-2-(5-methyl-2-thienyl)ethanol (2R)-2-(1,4-diazepan-1-yl)-2-(5-…

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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) 0.98 2.64 -29.67 3 3 1 37 241.38 3 ↓
Hi High (pH 8-9.5) 0.98 0.55 -5.01 2 3 0 35 240.372 3 ↓

Analogs

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Popular Name: (2S)-2-(1,4-diazepan-1-yl)-2-(5-methyl-2-thienyl)ethanol (2S)-2-(1,4-diazepan-1-yl)-2-(5-…

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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) 0.98 2.73 -31.52 3 3 1 37 241.38 3 ↓
Hi High (pH 8-9.5) 0.98 0.75 -4.33 2 3 0 35 240.372 3 ↓

Analogs

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Popular Name: (2R)-2-(4-bromo-2-thienyl)-2-(1,4-diazepan-1-yl)acetonitrile (2R)-2-(4-bromo-2-thienyl)-2-(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) 1.91 4.41 -44.95 2 3 1 44 301.233 2 ↓

Analogs

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Popular Name: (2S)-2-(4-bromo-2-thienyl)-2-(1,4-diazepan-1-yl)acetonitrile (2S)-2-(4-bromo-2-thienyl)-2-(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) 1.91 3.92 -45.71 2 3 1 44 301.233 2 ↓

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) 1.99 4.27 -40.31 2 4 1 46 334.259 4 ↓

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) 1.99 5.2 -43.06 2 4 1 46 334.259 4 ↓

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) 2.37 5.19 -40.08 2 4 1 46 348.286 5 ↓

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) 2.37 6.13 -42.84 2 4 1 46 348.286 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(4-bromo-2-thienyl)-2-(1,4-diazepan-1-yl)ethanol (2R)-2-(4-bromo-2-thienyl)-2-(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) 1.50 2.49 -34.4 3 3 1 37 306.249 3 ↓
Hi High (pH 8-9.5) 1.50 0.49 -3.88 2 3 0 35 305.241 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(4-bromo-2-thienyl)-2-(1,4-diazepan-1-yl)ethanol (2S)-2-(4-bromo-2-thienyl)-2-(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) 1.50 2.41 -31.23 3 3 1 37 306.249 3 ↓
Hi High (pH 8-9.5) 1.50 0.29 -3.73 2 3 0 35 305.241 3 ↓

Parameters Provided:

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Structural Results Found: (before additional filtering)

SQL Query Was

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