UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (1R,2R)-N1-(cyclobutylmethyl)-N1-methyl-1-(5-methyl-2-thienyl)propane-1,2-diamine (1R,2R)-N1-(cyclobutylmethyl)-N1…

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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) 2.29 5.91 -35.89 3 2 1 31 253.435 5 ↓
Hi High (pH 8-9.5) 2.29 5.57 -1.83 2 2 0 29 252.427 5 ↓
Lo Low (pH 4.5-6) 2.29 7.92 -112.97 4 2 2 32 254.443 5 ↓

Analogs

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Popular Name: (1S,2R)-N1-(cyclobutylmethyl)-N1-methyl-1-(5-methyl-2-thienyl)propane-1,2-diamine (1S,2R)-N1-(cyclobutylmethyl)-N1…

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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) 2.29 5.87 -40.78 3 2 1 31 253.435 5 ↓
Hi High (pH 8-9.5) 2.29 5.59 -2.29 2 2 0 29 252.427 5 ↓
Lo Low (pH 4.5-6) 2.29 7.54 -112.68 4 2 2 32 254.443 5 ↓

Analogs

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Popular Name: (1R,2S)-N1-(cyclobutylmethyl)-N1-methyl-1-(5-methyl-2-thienyl)propane-1,2-diamine (1R,2S)-N1-(cyclobutylmethyl)-N1…

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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) 2.29 5.84 -41.22 3 2 1 31 253.435 5 ↓
Hi High (pH 8-9.5) 2.29 5.54 -1.42 2 2 0 29 252.427 5 ↓
Lo Low (pH 4.5-6) 2.29 7.64 -112.68 4 2 2 32 254.443 5 ↓

Analogs

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Popular Name: (1S,2S)-N1-(cyclobutylmethyl)-N1-methyl-1-(5-methyl-2-thienyl)propane-1,2-diamine (1S,2S)-N1-(cyclobutylmethyl)-N1…

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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) 2.29 5.77 -35.74 3 2 1 31 253.435 5 ↓
Hi High (pH 8-9.5) 2.29 5.09 -1.81 2 2 0 29 252.427 5 ↓
Lo Low (pH 4.5-6) 2.29 7.75 -113.09 4 2 2 32 254.443 5 ↓

Analogs

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Popular Name: (1S,2S)-N1-(cyclobutylmethyl)-N1-methyl-1-(5-methyl-2-thienyl)butane-1,2-diamine (1S,2S)-N1-(cyclobutylmethyl)-N1…

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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) 2.83 6.51 -34.49 3 2 1 31 267.462 6 ↓
Hi High (pH 8-9.5) 2.83 6.18 -1.13 2 2 0 29 266.454 6 ↓
Lo Low (pH 4.5-6) 2.83 8.58 -113.36 4 2 2 32 268.47 6 ↓

Analogs

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Popular Name: (1S,2R)-N1-(cyclobutylmethyl)-N1-methyl-1-(5-methyl-2-thienyl)butane-1,2-diamine (1S,2R)-N1-(cyclobutylmethyl)-N1…

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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) 2.83 6.65 -40.41 3 2 1 31 267.462 6 ↓
Hi High (pH 8-9.5) 2.83 6.24 -1.3 2 2 0 29 266.454 6 ↓
Lo Low (pH 4.5-6) 2.83 8.36 -112.88 4 2 2 32 268.47 6 ↓

Analogs

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Popular Name: (1R,2S)-N1-(cyclobutylmethyl)-N1-methyl-1-(5-methyl-2-thienyl)butane-1,2-diamine (1R,2S)-N1-(cyclobutylmethyl)-N1…

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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) 2.83 6.72 -40.88 3 2 1 31 267.462 6 ↓
Hi High (pH 8-9.5) 2.83 6.41 -1.42 2 2 0 29 266.454 6 ↓
Lo Low (pH 4.5-6) 2.83 8.47 -112.6 4 2 2 32 268.47 6 ↓

Analogs

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Popular Name: (1R,2R)-N1-(cyclobutylmethyl)-N1-methyl-1-(5-methyl-2-thienyl)butane-1,2-diamine (1R,2R)-N1-(cyclobutylmethyl)-N1…

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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) 2.83 6.69 -34.97 3 2 1 31 267.462 6 ↓
Hi High (pH 8-9.5) 2.83 5.97 -1.6 2 2 0 29 266.454 6 ↓
Lo Low (pH 4.5-6) 2.83 8.71 -113.07 4 2 2 32 268.47 6 ↓

Analogs

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Popular Name: (1S)-1-(5-chloro-2-thienyl)-N-(cyclobutylmethyl)-N-methyl-ethane-1,2-diamine (1S)-1-(5-chloro-2-thienyl)-N-(c…

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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) 2.47 5.09 -41.27 3 2 1 31 259.826 5 ↓
Hi High (pH 8-9.5) 2.47 4.33 -2.04 2 2 0 29 258.818 5 ↓
Lo Low (pH 4.5-6) 2.47 6.68 -123.49 4 2 2 32 260.834 5 ↓

Analogs

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Popular Name: (1R)-1-(5-chloro-2-thienyl)-N-(cyclobutylmethyl)-N-methyl-ethane-1,2-diamine (1R)-1-(5-chloro-2-thienyl)-N-(c…

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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) 2.47 5.38 -41.47 3 2 1 31 259.826 5 ↓
Hi High (pH 8-9.5) 2.47 4.47 -1.54 2 2 0 29 258.818 5 ↓
Lo Low (pH 4.5-6) 2.47 6.77 -123.61 4 2 2 32 260.834 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-1-(5-chloro-2-thienyl)-N1-(cyclobutylmethyl)-N1-methyl-butane-1,2-diamine (1S,2S)-1-(5-chloro-2-thienyl)-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) 3.41 6.32 -37.14 3 2 1 31 287.88 6 ↓
Hi High (pH 8-9.5) 3.41 5.97 -0.8 2 2 0 29 286.872 6 ↓
Lo Low (pH 4.5-6) 3.41 8.37 -119.53 4 2 2 32 288.888 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-1-(5-chloro-2-thienyl)-N1-(cyclobutylmethyl)-N1-methyl-butane-1,2-diamine (1S,2R)-1-(5-chloro-2-thienyl)-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) 3.41 6.45 -44.18 3 2 1 31 287.88 6 ↓
Hi High (pH 8-9.5) 3.41 6.03 -0.72 2 2 0 29 286.872 6 ↓
Lo Low (pH 4.5-6) 3.41 8.15 -119.98 4 2 2 32 288.888 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-1-(5-chloro-2-thienyl)-N1-(cyclobutylmethyl)-N1-methyl-butane-1,2-diamine (1R,2S)-1-(5-chloro-2-thienyl)-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) 3.41 6.51 -44.63 3 2 1 31 287.88 6 ↓
Hi High (pH 8-9.5) 3.41 6.21 -1.23 2 2 0 29 286.872 6 ↓
Lo Low (pH 4.5-6) 3.41 8.26 -119.78 4 2 2 32 288.888 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-1-(5-chloro-2-thienyl)-N1-(cyclobutylmethyl)-N1-methyl-butane-1,2-diamine (1R,2R)-1-(5-chloro-2-thienyl)-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) 3.41 6.48 -37.64 3 2 1 31 287.88 6 ↓
Hi High (pH 8-9.5) 3.41 5.76 -1.25 2 2 0 29 286.872 6 ↓
Lo Low (pH 4.5-6) 3.41 8.51 -119.12 4 2 2 32 288.888 6 ↓

Analogs

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Popular Name: (1S)-1-(5-bromo-2-thienyl)-N-(cyclobutylmethyl)-N-methyl-ethane-1,2-diamine (1S)-1-(5-bromo-2-thienyl)-N-(cy…

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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) 2.60 5.19 -41.33 3 2 1 31 304.277 5 ↓
Hi High (pH 8-9.5) 2.60 4.48 -1.65 2 2 0 29 303.269 5 ↓
Lo Low (pH 4.5-6) 2.60 6.78 -123.92 4 2 2 32 305.285 5 ↓

Analogs

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Popular Name: (1R)-1-(5-bromo-2-thienyl)-N-(cyclobutylmethyl)-N-methyl-ethane-1,2-diamine (1R)-1-(5-bromo-2-thienyl)-N-(cy…

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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) 2.60 5.49 -41.56 3 2 1 31 304.277 5 ↓
Hi High (pH 8-9.5) 2.60 4.39 -2.1 2 2 0 29 303.269 5 ↓
Lo Low (pH 4.5-6) 2.60 6.87 -123.99 4 2 2 32 305.285 5 ↓

Analogs

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Popular Name: (1S,2S)-1-(4-bromo-2-thienyl)-N1-(cyclobutylmethyl)-N1-methyl-propane-1,2-diamine (1S,2S)-1-(4-bromo-2-thienyl)-N1…

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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) 2.81 5.25 -42.06 3 2 1 31 318.304 5 ↓
Hi High (pH 8-9.5) 2.81 4.95 -1.68 2 2 0 29 317.296 5 ↓
Lo Low (pH 4.5-6) 2.81 7.68 -118.42 4 2 2 32 319.312 5 ↓

Analogs

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Popular Name: (1S,2R)-1-(4-bromo-2-thienyl)-N1-(cyclobutylmethyl)-N1-methyl-propane-1,2-diamine (1S,2R)-1-(4-bromo-2-thienyl)-N1…

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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) 2.81 5.58 -41.46 3 2 1 31 318.304 5 ↓
Hi High (pH 8-9.5) 2.81 5.27 -1.25 2 2 0 29 317.296 5 ↓
Lo Low (pH 4.5-6) 2.81 7.41 -116.54 4 2 2 32 319.312 5 ↓

Analogs

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Popular Name: (1R,2S)-1-(4-bromo-2-thienyl)-N1-(cyclobutylmethyl)-N1-methyl-propane-1,2-diamine (1R,2S)-1-(4-bromo-2-thienyl)-N1…

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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) 2.81 5.53 -41.31 3 2 1 31 318.304 5 ↓
Hi High (pH 8-9.5) 2.81 5.21 -1.17 2 2 0 29 317.296 5 ↓
Lo Low (pH 4.5-6) 2.81 7.31 -116.32 4 2 2 32 319.312 5 ↓

Analogs

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Popular Name: (1R,2R)-1-(4-bromo-2-thienyl)-N1-(cyclobutylmethyl)-N1-methyl-propane-1,2-diamine (1R,2R)-1-(4-bromo-2-thienyl)-N1…

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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) 2.81 5.17 -41.55 3 2 1 31 318.304 5 ↓
Hi High (pH 8-9.5) 2.81 4.87 -1.13 2 2 0 29 317.296 5 ↓
Lo Low (pH 4.5-6) 2.81 7.57 -119.07 4 2 2 32 319.312 5 ↓

Analogs

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Popular Name: (1R)-N-(cyclobutylmethyl)-N-methyl-1-(5-methyl-2-thienyl)ethane-1,2-diamine (1R)-N-(cyclobutylmethyl)-N-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) 1.89 5.44 -38.59 3 2 1 31 239.408 5 ↓
Hi High (pH 8-9.5) 1.89 4.55 -2.45 2 2 0 29 238.4 5 ↓
Lo Low (pH 4.5-6) 1.89 6.97 -116.43 4 2 2 32 240.416 5 ↓

Analogs

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Popular Name: (1S)-N-(cyclobutylmethyl)-N-methyl-1-(5-methyl-2-thienyl)ethane-1,2-diamine (1S)-N-(cyclobutylmethyl)-N-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) 1.89 5.45 -38.61 3 2 1 31 239.408 5 ↓
Hi High (pH 8-9.5) 1.89 4.58 -2.02 2 2 0 29 238.4 5 ↓
Lo Low (pH 4.5-6) 1.89 6.89 -116.22 4 2 2 32 240.416 5 ↓

Analogs

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Popular Name: (1R,2R)-N1-(cyclobutylmethyl)-N1-methyl-1-(3-methyl-2-thienyl)propane-1,2-diamine (1R,2R)-N1-(cyclobutylmethyl)-N1…

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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) 2.45 5.57 -36.01 3 2 1 31 253.435 5 ↓
Hi High (pH 8-9.5) 2.45 5.22 -1.68 2 2 0 29 252.427 5 ↓
Lo Low (pH 4.5-6) 2.45 7.57 -112.74 4 2 2 32 254.443 5 ↓

Analogs

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Popular Name: (1S,2R)-N1-(cyclobutylmethyl)-N1-methyl-1-(3-methyl-2-thienyl)propane-1,2-diamine (1S,2R)-N1-(cyclobutylmethyl)-N1…

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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) 2.45 5.45 -40.69 3 2 1 31 253.435 5 ↓
Hi High (pH 8-9.5) 2.45 5.22 -2.13 2 2 0 29 252.427 5 ↓
Lo Low (pH 4.5-6) 2.45 7.21 -111.81 4 2 2 32 254.443 5 ↓

Analogs

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Popular Name: (1R,2S)-N1-(cyclobutylmethyl)-N1-methyl-1-(3-methyl-2-thienyl)propane-1,2-diamine (1R,2S)-N1-(cyclobutylmethyl)-N1…

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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) 2.45 5.58 -41.09 3 2 1 31 253.435 5 ↓
Hi High (pH 8-9.5) 2.45 5.26 -1.32 2 2 0 29 252.427 5 ↓
Lo Low (pH 4.5-6) 2.45 7.35 -111.6 4 2 2 32 254.443 5 ↓

Analogs

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Popular Name: (1S,2S)-N1-(cyclobutylmethyl)-N1-methyl-1-(3-methyl-2-thienyl)propane-1,2-diamine (1S,2S)-N1-(cyclobutylmethyl)-N1…

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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) 2.45 5.52 -35.73 3 2 1 31 253.435 5 ↓
Hi High (pH 8-9.5) 2.45 5.16 -1.19 2 2 0 29 252.427 5 ↓
Lo Low (pH 4.5-6) 2.45 7.49 -112.9 4 2 2 32 254.443 5 ↓

Analogs

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Popular Name: (1S,2S)-1-(5-bromo-2-thienyl)-N1-(cyclobutylmethyl)-N1-methyl-butane-1,2-diamine (1S,2S)-1-(5-bromo-2-thienyl)-N1…

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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) 3.54 6.41 -37.2 3 2 1 31 332.331 6 ↓
Hi High (pH 8-9.5) 3.54 6.08 -0.81 2 2 0 29 331.323 6 ↓
Lo Low (pH 4.5-6) 3.54 8.48 -119.75 4 2 2 32 333.339 6 ↓

Analogs

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Popular Name: (1S,2R)-1-(5-bromo-2-thienyl)-N1-(cyclobutylmethyl)-N1-methyl-butane-1,2-diamine (1S,2R)-1-(5-bromo-2-thienyl)-N1…

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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) 3.54 6.55 -44.27 3 2 1 31 332.331 6 ↓
Hi High (pH 8-9.5) 3.54 6.14 -0.72 2 2 0 29 331.323 6 ↓
Lo Low (pH 4.5-6) 3.54 8.26 -120.4 4 2 2 32 333.339 6 ↓

Analogs

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Popular Name: (1R,2S)-1-(5-bromo-2-thienyl)-N1-(cyclobutylmethyl)-N1-methyl-butane-1,2-diamine (1R,2S)-1-(5-bromo-2-thienyl)-N1…

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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) 3.54 6.62 -44.72 3 2 1 31 332.331 6 ↓
Hi High (pH 8-9.5) 3.54 6.31 -1.22 2 2 0 29 331.323 6 ↓
Lo Low (pH 4.5-6) 3.54 8.37 -120.22 4 2 2 32 333.339 6 ↓

Analogs

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Popular Name: (1R,2R)-1-(5-bromo-2-thienyl)-N1-(cyclobutylmethyl)-N1-methyl-butane-1,2-diamine (1R,2R)-1-(5-bromo-2-thienyl)-N1…

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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) 3.54 6.58 -37.66 3 2 1 31 332.331 6 ↓
Hi High (pH 8-9.5) 3.54 5.87 -1.21 2 2 0 29 331.323 6 ↓
Lo Low (pH 4.5-6) 3.54 8.62 -119.43 4 2 2 32 333.339 6 ↓

Analogs

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Popular Name: (1S,2S)-1-(4-bromo-2-thienyl)-N1-(cyclobutylmethyl)-N1-methyl-butane-1,2-diamine (1S,2S)-1-(4-bromo-2-thienyl)-N1…

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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) 3.35 6.06 -41.44 3 2 1 31 332.331 6 ↓
Hi High (pH 8-9.5) 3.35 5.74 -1.5 2 2 0 29 331.323 6 ↓
Lo Low (pH 4.5-6) 3.35 8.44 -118.46 4 2 2 32 333.339 6 ↓

Analogs

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Popular Name: (1S,2R)-1-(4-bromo-2-thienyl)-N1-(cyclobutylmethyl)-N1-methyl-butane-1,2-diamine (1S,2R)-1-(4-bromo-2-thienyl)-N1…

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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) 3.35 5.97 -42.99 3 2 1 31 332.331 6 ↓
Hi High (pH 8-9.5) 3.35 6.16 -1.08 2 2 0 29 331.323 6 ↓
Lo Low (pH 4.5-6) 3.35 8.28 -116.13 4 2 2 32 333.339 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-1-(4-bromo-2-thienyl)-N1-(cyclobutylmethyl)-N1-methyl-butane-1,2-diamine (1R,2S)-1-(4-bromo-2-thienyl)-N1…

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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) 3.35 6.02 -43.36 3 2 1 31 332.331 6 ↓
Hi High (pH 8-9.5) 3.35 6 -1.01 2 2 0 29 331.323 6 ↓
Lo Low (pH 4.5-6) 3.35 8.15 -116.27 4 2 2 32 333.339 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-1-(4-bromo-2-thienyl)-N1-(cyclobutylmethyl)-N1-methyl-butane-1,2-diamine (1R,2R)-1-(4-bromo-2-thienyl)-N1…

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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) 3.35 6.11 -41 3 2 1 31 332.331 6 ↓
Hi High (pH 8-9.5) 3.35 5.81 -1 2 2 0 29 331.323 6 ↓
Lo Low (pH 4.5-6) 3.35 8.39 -119.39 4 2 2 32 333.339 6 ↓

Analogs

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Popular Name: (1S)-N-(cyclobutylmethyl)-N-methyl-1-(2-thienyl)ethane-1,2-diamine (1S)-N-(cyclobutylmethyl)-N-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) 1.67 4.05 -43.73 3 2 1 31 225.381 5 ↓
Hi High (pH 8-9.5) 1.67 3.34 -1.79 2 2 0 29 224.373 5 ↓
Lo Low (pH 4.5-6) 1.67 6.17 -114.82 4 2 2 32 226.389 5 ↓

Analogs

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Popular Name: (1R)-N-(cyclobutylmethyl)-N-methyl-1-(2-thienyl)ethane-1,2-diamine (1R)-N-(cyclobutylmethyl)-N-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) 1.67 4.76 -38.7 3 2 1 31 225.381 5 ↓
Hi High (pH 8-9.5) 1.67 3.85 -1.71 2 2 0 29 224.373 5 ↓
Lo Low (pH 4.5-6) 1.67 6.14 -116.22 4 2 2 32 226.389 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-N1-(cyclobutylmethyl)-N1-methyl-1-(2-thienyl)propane-1,2-diamine (1S,2S)-N1-(cyclobutylmethyl)-N1…

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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) 2.07 4.64 -40.26 3 2 1 31 239.408 5 ↓
Hi High (pH 8-9.5) 2.07 4.33 -1.32 2 2 0 29 238.4 5 ↓
Lo Low (pH 4.5-6) 2.07 7.07 -111.71 4 2 2 32 240.416 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-N1-(cyclobutylmethyl)-N1-methyl-1-(2-thienyl)propane-1,2-diamine (1S,2R)-N1-(cyclobutylmethyl)-N1…

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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) 2.07 4.87 -40.84 3 2 1 31 239.408 5 ↓
Hi High (pH 8-9.5) 2.07 4.56 -1.2 2 2 0 29 238.4 5 ↓
Lo Low (pH 4.5-6) 2.07 6.72 -112.39 4 2 2 32 240.416 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-N1-(cyclobutylmethyl)-N1-methyl-1-(2-thienyl)propane-1,2-diamine (1R,2S)-N1-(cyclobutylmethyl)-N1…

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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) 2.07 5 -41.18 3 2 1 31 239.408 5 ↓
Hi High (pH 8-9.5) 2.07 4.69 -1.41 2 2 0 29 238.4 5 ↓
Lo Low (pH 4.5-6) 2.07 6.82 -112.51 4 2 2 32 240.416 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-N1-(cyclobutylmethyl)-N1-methyl-1-(2-thienyl)propane-1,2-diamine (1R,2R)-N1-(cyclobutylmethyl)-N1…

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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) 2.07 5 -35.98 3 2 1 31 239.408 5 ↓
Hi High (pH 8-9.5) 2.07 4.31 -1.55 2 2 0 29 238.4 5 ↓
Lo Low (pH 4.5-6) 2.07 7.04 -112.61 4 2 2 32 240.416 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-N1-(cyclobutylmethyl)-N1-methyl-1-(3-methyl-2-thienyl)butane-1,2-diamine (1S,2S)-N1-(cyclobutylmethyl)-N1…

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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) 2.98 5.98 -37.76 3 2 1 31 267.462 6 ↓
Hi High (pH 8-9.5) 2.98 5.96 -1.05 2 2 0 29 266.454 6 ↓
Lo Low (pH 4.5-6) 2.98 8.31 -113.09 4 2 2 32 268.47 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-N1-(cyclobutylmethyl)-N1-methyl-1-(3-methyl-2-thienyl)butane-1,2-diamine (1S,2R)-N1-(cyclobutylmethyl)-N1…

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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) 2.98 5.96 -40.72 3 2 1 31 267.462 6 ↓
Hi High (pH 8-9.5) 2.98 5.93 -1.1 2 2 0 29 266.454 6 ↓
Lo Low (pH 4.5-6) 2.98 8.04 -111.74 4 2 2 32 268.47 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-N1-(cyclobutylmethyl)-N1-methyl-1-(3-methyl-2-thienyl)butane-1,2-diamine (1R,2S)-N1-(cyclobutylmethyl)-N1…

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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) 2.98 6.04 -40.96 3 2 1 31 267.462 6 ↓
Hi High (pH 8-9.5) 2.98 6.11 -1.26 2 2 0 29 266.454 6 ↓
Lo Low (pH 4.5-6) 2.98 8.17 -111.3 4 2 2 32 268.47 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-N1-(cyclobutylmethyl)-N1-methyl-1-(3-methyl-2-thienyl)butane-1,2-diamine (1R,2R)-N1-(cyclobutylmethyl)-N1…

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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) 2.98 6.07 -38.12 3 2 1 31 267.462 6 ↓
Hi High (pH 8-9.5) 2.98 5.62 -1.61 2 2 0 29 266.454 6 ↓
Lo Low (pH 4.5-6) 2.98 8.38 -112.69 4 2 2 32 268.47 6 ↓

Analogs

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Popular Name: (1S,2S)-1-(5-chloro-2-thienyl)-N1-(cyclobutylmethyl)-N1-methyl-propane-1,2-diamine (1S,2S)-1-(5-chloro-2-thienyl)-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) 2.88 5.62 -38.42 3 2 1 31 273.853 5 ↓
Hi High (pH 8-9.5) 2.88 4.91 -1.45 2 2 0 29 272.845 5 ↓
Lo Low (pH 4.5-6) 2.88 7.59 -119.41 4 2 2 32 274.861 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-1-(5-chloro-2-thienyl)-N1-(cyclobutylmethyl)-N1-methyl-propane-1,2-diamine (1S,2R)-1-(5-chloro-2-thienyl)-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) 2.88 5.49 -44.42 3 2 1 31 273.853 5 ↓
Hi High (pH 8-9.5) 2.88 5.18 -1.35 2 2 0 29 272.845 5 ↓
Lo Low (pH 4.5-6) 2.88 7.34 -119.82 4 2 2 32 274.861 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-1-(5-chloro-2-thienyl)-N1-(cyclobutylmethyl)-N1-methyl-propane-1,2-diamine (1R,2S)-1-(5-chloro-2-thienyl)-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) 2.88 5.62 -44.81 3 2 1 31 273.853 5 ↓
Hi High (pH 8-9.5) 2.88 5.32 -0.93 2 2 0 29 272.845 5 ↓
Lo Low (pH 4.5-6) 2.88 7.45 -119.81 4 2 2 32 274.861 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-1-(5-chloro-2-thienyl)-N1-(cyclobutylmethyl)-N1-methyl-propane-1,2-diamine (1R,2R)-1-(5-chloro-2-thienyl)-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) 2.88 5.62 -38.49 3 2 1 31 273.853 5 ↓
Hi High (pH 8-9.5) 2.88 5.22 -0.98 2 2 0 29 272.845 5 ↓
Lo Low (pH 4.5-6) 2.88 7.66 -118.92 4 2 2 32 274.861 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-1-(5-bromo-2-thienyl)-N1-(cyclobutylmethyl)-N1-methyl-propane-1,2-diamine (1S,2S)-1-(5-bromo-2-thienyl)-N1…

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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) 3.01 5.71 -38.45 3 2 1 31 318.304 5 ↓
Hi High (pH 8-9.5) 3.01 5.01 -1.43 2 2 0 29 317.296 5 ↓
Lo Low (pH 4.5-6) 3.01 7.69 -119.65 4 2 2 32 319.312 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-1-(5-bromo-2-thienyl)-N1-(cyclobutylmethyl)-N1-methyl-propane-1,2-diamine (1S,2R)-1-(5-bromo-2-thienyl)-N1…

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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) 3.01 5.6 -44.53 3 2 1 31 318.304 5 ↓
Hi High (pH 8-9.5) 3.01 5.29 -1.33 2 2 0 29 317.296 5 ↓
Lo Low (pH 4.5-6) 3.01 7.45 -120.2 4 2 2 32 319.312 5 ↓

Parameters Provided:

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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 = 217224 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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