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Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-methyl-N-[[2-(methylaminomethyl)-3-furyl]methyl]tetrahydrothiophen-3-amine (3R)-N-methyl-N-[[2-(methylamino…

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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) 1.13 6.7 -106.53 3 3 2 34 242.388 5 ↓
Mid Mid (pH 6-8) 1.13 4.4 -38.65 2 3 1 33 241.38 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-methyl-N-[[2-(methylaminomethyl)-3-furyl]methyl]tetrahydrothiophen-3-amine (3S)-N-methyl-N-[[2-(methylamino…

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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) 1.13 6.7 -111.95 3 3 2 34 242.388 5 ↓
Mid Mid (pH 6-8) 1.13 4.4 -42.85 2 3 1 33 241.38 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[[2-(ethylaminomethyl)-3-furyl]methyl]-N-methyl-tetrahydrothiophen-3-amine (3R)-N-[[2-(ethylaminomethyl)-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) 1.51 7.56 -106.68 3 3 2 34 256.415 6 ↓
Mid Mid (pH 6-8) 1.51 5.26 -37.41 2 3 1 33 255.407 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-[[2-(ethylaminomethyl)-3-furyl]methyl]-N-methyl-tetrahydrothiophen-3-amine (3S)-N-[[2-(ethylaminomethyl)-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) 1.51 7.56 -112.29 3 3 2 34 256.415 6 ↓
Mid Mid (pH 6-8) 1.51 5.25 -41.66 2 3 1 33 255.407 6 ↓

Analogs

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Popular Name: (3R)-N-methyl-N-[[2-(propylaminomethyl)-3-furyl]methyl]tetrahydrothiophen-3-amine (3R)-N-methyl-N-[[2-(propylamino…

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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 8.32 -108.49 3 3 2 34 270.442 7 ↓
Mid Mid (pH 6-8) 2.01 6.01 -38.19 2 3 1 33 269.434 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-methyl-N-[[2-(propylaminomethyl)-3-furyl]methyl]tetrahydrothiophen-3-amine (3S)-N-methyl-N-[[2-(propylamino…

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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 8.5 -111.93 3 3 2 34 270.442 7 ↓
Mid Mid (pH 6-8) 2.01 6.11 -36.67 2 3 1 33 269.434 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[[2-[(isopropylamino)methyl]-3-furyl]methyl]-N-methyl-tetrahydrothiophen-3-amine (3R)-N-[[2-[(isopropylamino)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) 1.80 8.09 -105.96 3 3 2 34 270.442 6 ↓
Mid Mid (pH 6-8) 1.80 5.72 -35.38 2 3 1 33 269.434 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-[[2-[(isopropylamino)methyl]-3-furyl]methyl]-N-methyl-tetrahydrothiophen-3-amine (3S)-N-[[2-[(isopropylamino)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) 1.80 8.08 -111.73 3 3 2 34 270.442 6 ↓
Mid Mid (pH 6-8) 1.80 5.72 -39.62 2 3 1 33 269.434 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[[2-(aminomethyl)-3-furyl]methyl]-N-methyl-tetrahydrothiophen-3-amine (3R)-N-[[2-(aminomethyl)-3-furyl…

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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 4.83 -112.68 4 3 2 45 228.361 4 ↓
Mid Mid (pH 6-8) 0.76 2.53 -44.41 3 3 1 44 227.353 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-[[2-(aminomethyl)-3-furyl]methyl]-N-methyl-tetrahydrothiophen-3-amine (3S)-N-[[2-(aminomethyl)-3-furyl…

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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 4.82 -118.01 4 3 2 45 228.361 4 ↓
Mid Mid (pH 6-8) 0.76 2.54 -48.57 3 3 1 44 227.353 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[[5-(aminomethyl)-2-methyl-3-furyl]methyl]-N-methyl-tetrahydrothiophen-3-amine (3R)-N-[[5-(aminomethyl)-2-methy…

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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 5.69 -101.88 4 3 2 45 242.388 4 ↓
Mid Mid (pH 6-8) 0.98 3.42 -45.69 3 3 1 44 241.38 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-[[5-(aminomethyl)-2-methyl-3-furyl]methyl]-N-methyl-tetrahydrothiophen-3-amine (3S)-N-[[5-(aminomethyl)-2-methy…

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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 5.66 -102.61 4 3 2 45 242.388 4 ↓
Mid Mid (pH 6-8) 0.98 3.39 -45.79 3 3 1 44 241.38 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-methyl-N-[[2-methyl-5-(methylaminomethyl)-3-furyl]methyl]tetrahydrothiophen-3-amine (3R)-N-methyl-N-[[2-methyl-5-(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) 1.35 7.56 -96.96 3 3 2 34 256.415 5 ↓
Mid Mid (pH 6-8) 1.35 5.29 -40.23 2 3 1 33 255.407 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-methyl-N-[[2-methyl-5-(methylaminomethyl)-3-furyl]methyl]tetrahydrothiophen-3-amine (3S)-N-methyl-N-[[2-methyl-5-(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) 1.35 7.53 -97.79 3 3 2 34 256.415 5 ↓
Mid Mid (pH 6-8) 1.35 5.26 -40.28 2 3 1 33 255.407 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[[5-(ethylaminomethyl)-2-methyl-3-furyl]methyl]-N-methyl-tetrahydrothiophen-3-amine (3R)-N-[[5-(ethylaminomethyl)-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) 1.73 8.41 -96.71 3 3 2 34 270.442 6 ↓
Mid Mid (pH 6-8) 1.73 6.1 -39.36 2 3 1 33 269.434 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-[[5-(ethylaminomethyl)-2-methyl-3-furyl]methyl]-N-methyl-tetrahydrothiophen-3-amine (3S)-N-[[5-(ethylaminomethyl)-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) 1.73 8.4 -97.54 3 3 2 34 270.442 6 ↓
Mid Mid (pH 6-8) 1.73 6.1 -39.53 2 3 1 33 269.434 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-methyl-N-[[2-methyl-5-(propylaminomethyl)-3-furyl]methyl]tetrahydrothiophen-3-amine (3R)-N-methyl-N-[[2-methyl-5-(pr…

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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) 2.23 9.16 -98.27 3 3 2 34 284.469 7 ↓
Mid Mid (pH 6-8) 2.23 6.85 -40.19 2 3 1 33 283.461 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-methyl-N-[[2-methyl-5-(propylaminomethyl)-3-furyl]methyl]tetrahydrothiophen-3-amine (3S)-N-methyl-N-[[2-methyl-5-(pr…

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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) 2.23 9.15 -99.08 3 3 2 34 284.469 7 ↓
Mid Mid (pH 6-8) 2.23 6.85 -40.33 2 3 1 33 283.461 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[[5-[(isopropylamino)methyl]-2-methyl-3-furyl]methyl]-N-methyl-tetrahydrothiophen-3-amine (3R)-N-[[5-[(isopropylamino)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) 2.02 8.93 -96.2 3 3 2 34 284.469 6 ↓
Mid Mid (pH 6-8) 2.02 6.66 -37.89 2 3 1 33 283.461 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-[[5-[(isopropylamino)methyl]-2-methyl-3-furyl]methyl]-N-methyl-tetrahydrothiophen-3-amine (3S)-N-[[5-[(isopropylamino)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) 2.02 8.9 -96.99 3 3 2 34 284.469 6 ↓
Mid Mid (pH 6-8) 2.02 6.63 -38.03 2 3 1 33 283.461 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[[5-[(tert-butylamino)methyl]-2-methyl-3-furyl]methyl]-N-methyl-tetrahydrothiophen-3-amine (3R)-N-[[5-[(tert-butylamino)met…

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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) 2.54 9.35 -94.84 3 3 2 34 298.496 6 ↓
Mid Mid (pH 6-8) 2.54 7.08 -35.86 2 3 1 33 297.488 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-[[5-[(tert-butylamino)methyl]-2-methyl-3-furyl]methyl]-N-methyl-tetrahydrothiophen-3-amine (3S)-N-[[5-[(tert-butylamino)met…

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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) 2.54 9.32 -95.68 3 3 2 34 298.496 6 ↓
Mid Mid (pH 6-8) 2.54 7.06 -36.08 2 3 1 33 297.488 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[[5-[(isobutylamino)methyl]-2-methyl-3-furyl]methyl]-N-methyl-tetrahydrothiophen-3-amine (3R)-N-[[5-[(isobutylamino)methy…

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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 9.86 -98.7 3 3 2 34 298.496 7 ↓
Mid Mid (pH 6-8) 2.47 7.59 -40.01 2 3 1 33 297.488 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-[[5-[(isobutylamino)methyl]-2-methyl-3-furyl]methyl]-N-methyl-tetrahydrothiophen-3-amine (3S)-N-[[5-[(isobutylamino)methy…

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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 9.84 -99.57 3 3 2 34 298.496 7 ↓
Mid Mid (pH 6-8) 2.47 7.56 -40.2 2 3 1 33 297.488 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[[2-[(isobutylamino)methyl]-3-furyl]methyl]-N-methyl-tetrahydrothiophen-3-amine (3R)-N-[[2-[(isobutylamino)methy…

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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 9.01 -109.64 3 3 2 34 284.469 7 ↓
Mid Mid (pH 6-8) 2.25 6.7 -38.03 2 3 1 33 283.461 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-[[2-[(isobutylamino)methyl]-3-furyl]methyl]-N-methyl-tetrahydrothiophen-3-amine (3S)-N-[[2-[(isobutylamino)methy…

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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 9.19 -112.93 3 3 2 34 284.469 7 ↓
Mid Mid (pH 6-8) 2.25 6.81 -36.44 2 3 1 33 283.461 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[[2-[(tert-butylamino)methyl]-3-furyl]methyl]-N-methyl-tetrahydrothiophen-3-amine (3R)-N-[[2-[(tert-butylamino)met…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.31 8.49 -102.69 3 3 2 34 284.469 6 ↓
Mid Mid (pH 6-8) 2.31 6.13 -33.64 2 3 1 33 283.461 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-[[2-[(tert-butylamino)methyl]-3-furyl]methyl]-N-methyl-tetrahydrothiophen-3-amine (3S)-N-[[2-[(tert-butylamino)met…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.31 8.63 -105.97 3 3 2 34 284.469 6 ↓
Mid Mid (pH 6-8) 2.31 6.04 -32.69 2 3 1 33 283.461 6 ↓

Analogs

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Popular Name: 3-[[methyl-[(3R)-tetrahydrothiophen-3-yl]amino]methyl]furan-2-carboxylic 3-[[methyl-[(3R)-tetrahydrothiop…

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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 7.42 -47.44 1 4 0 58 241.312 4 ↓
Mid Mid (pH 6-8) 1.14 5.1 -48.46 0 4 -1 57 240.304 4 ↓

Analogs

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Popular Name: 3-[[methyl-[(3S)-tetrahydrothiophen-3-yl]amino]methyl]furan-2-carboxylic 3-[[methyl-[(3S)-tetrahydrothiop…

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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 7.43 -45.99 1 4 0 58 241.312 4 ↓
Mid Mid (pH 6-8) 1.14 5.11 -49.11 0 4 -1 57 240.304 4 ↓

Analogs

42448033
42448033

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Popular Name: (3S)-3-(aminomethyl)-N-(3-furylmethyl)-N-methyl-tetrahydrothiophen-3-amine (3S)-3-(aminomethyl)-N-(3-furylm…

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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 2.78 -46.42 3 3 1 44 227.353 4 ↓
Lo Low (pH 4.5-6) 0.21 4.46 -124.59 4 3 2 45 228.361 4 ↓

Analogs

42448031
42448031

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Popular Name: (3R)-3-(aminomethyl)-N-(3-furylmethyl)-N-methyl-tetrahydrothiophen-3-amine (3R)-3-(aminomethyl)-N-(3-furylm…

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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 2.4 -51.33 3 3 1 44 227.353 4 ↓
Lo Low (pH 4.5-6) 0.21 4.23 -130.81 4 3 2 45 228.361 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-(aminomethyl)-N-methyl-N-[(2-methyl-3-furyl)methyl]tetrahydrothiophen-3-amine (3S)-3-(aminomethyl)-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) 0.43 3.54 -48.97 3 3 1 44 241.38 4 ↓
Lo Low (pH 4.5-6) 0.43 5.29 -127.18 4 3 2 45 242.388 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-(aminomethyl)-N-methyl-N-[(2-methyl-3-furyl)methyl]tetrahydrothiophen-3-amine (3R)-3-(aminomethyl)-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) 0.43 3.31 -52.12 3 3 1 44 241.38 4 ↓
Lo Low (pH 4.5-6) 0.43 5.14 -130.97 4 3 2 45 242.388 4 ↓

Parameters Provided:

ring.id = 237162
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 = 237162 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=237162&filter.purchasability=annotated

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