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Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-phenyl-propan-2-ol (2S)-1-[(9aR)-1,3,4,5,7,8,9,9a-o…

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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 7.07 -35.52 2 3 1 28 275.416 3 ↓
Mid Mid (pH 6-8) 2.29 7.15 -31.3 2 3 1 28 275.416 3 ↓
Lo Low (pH 4.5-6) 2.29 8.62 -107.84 3 3 2 29 276.424 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-phenyl-propan-2-ol (2R)-1-[(9aR)-1,3,4,5,7,8,9,9a-o…

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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 7.04 -35.42 2 3 1 28 275.416 3 ↓
Mid Mid (pH 6-8) 2.29 7.14 -30.73 2 3 1 28 275.416 3 ↓
Lo Low (pH 4.5-6) 2.29 8.59 -105.86 3 3 2 29 276.424 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[2-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]ethyl]aniline 4-[2-[(9aR)-1,3,4,5,7,8,9,9a-oct…

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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) 1.77 6.79 -30.96 3 3 1 34 260.405 3 ↓
Hi High (pH 8-9.5) 1.77 5.23 -3.1 2 3 0 32 259.397 3 ↓
Mid Mid (pH 6-8) 1.77 7.18 -35.02 3 3 1 34 260.405 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-2-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-1-(3-aminophenyl)ethanol (1S)-2-[(9aR)-1,3,4,5,7,8,9,9a-o…

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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 4.46 -35.78 4 4 1 54 276.404 3 ↓
Mid Mid (pH 6-8) 0.76 4.01 -31.42 4 4 1 54 276.404 3 ↓
Lo Low (pH 4.5-6) 0.76 5.98 -106.28 5 4 2 55 277.412 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-2-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-1-(3-aminophenyl)ethanol (1R)-2-[(9aR)-1,3,4,5,7,8,9,9a-o…

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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 4.14 -35.72 4 4 1 54 276.404 3 ↓
Mid Mid (pH 6-8) 0.76 3.7 -32.15 4 4 1 54 276.404 3 ↓
Lo Low (pH 4.5-6) 0.76 5.68 -106.09 5 4 2 55 277.412 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-2-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-1-(2-aminophenyl)ethanol (1S)-2-[(9aR)-1,3,4,5,7,8,9,9a-o…

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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 4.6 -36.2 4 4 1 54 276.404 3 ↓
Mid Mid (pH 6-8) 1.14 4.16 -31.91 4 4 1 54 276.404 3 ↓
Lo Low (pH 4.5-6) 1.14 6.12 -107.65 5 4 2 55 277.412 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-2-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-1-(2-aminophenyl)ethanol (1R)-2-[(9aR)-1,3,4,5,7,8,9,9a-o…

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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 4.28 -36.22 4 4 1 54 276.404 3 ↓
Mid Mid (pH 6-8) 1.14 3.84 -32.52 4 4 1 54 276.404 3 ↓
Lo Low (pH 4.5-6) 1.14 5.81 -107.42 5 4 2 55 277.412 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-2-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-1-(4-aminophenyl)ethanol (1S)-2-[(9aR)-1,3,4,5,7,8,9,9a-o…

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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) 0.78 4.46 -35.39 4 4 1 54 276.404 3 ↓
Mid Mid (pH 6-8) 0.78 4.01 -31.24 4 4 1 54 276.404 3 ↓
Lo Low (pH 4.5-6) 0.78 5.98 -105.58 5 4 2 55 277.412 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-2-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-1-(4-aminophenyl)ethanol (1R)-2-[(9aR)-1,3,4,5,7,8,9,9a-o…

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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) 0.78 4.15 -35.41 4 4 1 54 276.404 3 ↓
Mid Mid (pH 6-8) 0.78 3.72 -31.94 4 4 1 54 276.404 3 ↓
Lo Low (pH 4.5-6) 0.78 5.69 -105.35 5 4 2 55 277.412 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]ethyl]aniline 2-[2-[(9aR)-1,3,4,5,7,8,9,9a-oct…

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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) 2.13 6.87 -31.69 3 3 1 34 260.405 3 ↓
Hi High (pH 8-9.5) 2.13 5.31 -2.76 2 3 0 32 259.397 3 ↓
Mid Mid (pH 6-8) 2.13 7.26 -36.18 3 3 1 34 260.405 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-3-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-phenyl-propan-1-amine (2S)-3-[(9aR)-1,3,4,5,7,8,9,9a-o…

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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) 1.77 9.22 -102.46 4 3 2 35 275.44 4 ↓
Hi High (pH 8-9.5) 1.77 7.65 -39.9 3 3 1 34 274.432 4 ↓
Lo Low (pH 4.5-6) 1.77 8.24 -208.45 5 3 3 37 276.448 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-3-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-phenyl-propan-1-amine (2R)-3-[(9aR)-1,3,4,5,7,8,9,9a-o…

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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) 1.77 7.18 -96.04 4 3 2 35 275.44 4 ↓
Hi High (pH 8-9.5) 1.77 5.62 -41.74 3 3 1 34 274.432 4 ↓
Lo Low (pH 4.5-6) 1.77 8.6 -196.27 5 3 3 37 276.448 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-2-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-1-[4-(aminomethyl)phenyl]e (1S)-2-[(9aR)-1,3,4,5,7,8,9,9a-o…

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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) 0.89 4.63 -89.54 5 4 2 56 291.439 4 ↓
Hi High (pH 8-9.5) 0.89 4.22 -36.71 4 4 1 54 290.431 4 ↓
Mid Mid (pH 6-8) 0.89 4.18 -80.43 5 4 2 56 291.439 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-2-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-1-[4-(aminomethyl)phenyl]e (1R)-2-[(9aR)-1,3,4,5,7,8,9,9a-o…

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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) 0.89 4.32 -91.82 5 4 2 56 291.439 4 ↓
Hi High (pH 8-9.5) 0.89 3.91 -36.33 4 4 1 54 290.431 4 ↓
Mid Mid (pH 6-8) 0.89 3.88 -82.49 5 4 2 56 291.439 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3S)-2-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-3-phenyl-butan-1-amine (2S,3S)-2-[(9aR)-1,3,4,5,7,8,9,9…

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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 7.62 -105.5 4 3 2 35 289.467 4 ↓
Hi High (pH 8-9.5) 2.29 6.05 -51.34 3 3 1 34 288.459 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R)-2-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-3-phenyl-butan-1-amine (2S,3R)-2-[(9aR)-1,3,4,5,7,8,9,9…

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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 7.78 -88.64 4 3 2 35 289.467 4 ↓
Hi High (pH 8-9.5) 2.29 6.22 -38.38 3 3 1 34 288.459 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3S)-2-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-3-phenyl-butan-1-amine (2R,3S)-2-[(9aR)-1,3,4,5,7,8,9,9…

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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 7.07 -97.83 4 3 2 35 289.467 4 ↓
Hi High (pH 8-9.5) 2.29 5.5 -41.25 3 3 1 34 288.459 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3R)-2-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-3-phenyl-butan-1-amine (2R,3R)-2-[(9aR)-1,3,4,5,7,8,9,9…

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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 7.26 -102.06 4 3 2 35 289.467 4 ↓
Hi High (pH 8-9.5) 2.29 5.71 -43.47 3 3 1 34 288.459 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-3-phenyl-propan-1-amine (2S)-2-[(9aR)-1,3,4,5,7,8,9,9a-o…

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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) 1.49 6.93 -98.34 4 3 2 35 275.44 4 ↓
Hi High (pH 8-9.5) 1.49 5.36 -52.05 3 3 1 34 274.432 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-3-phenyl-propan-1-amine (2R)-2-[(9aR)-1,3,4,5,7,8,9,9a-o…

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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) 1.49 7.16 -104.38 4 3 2 35 275.44 4 ↓
Hi High (pH 8-9.5) 1.49 5.6 -49.13 3 3 1 34 274.432 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-2-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-1-(4-ethylphenyl)ethanamin (1S)-2-[(9aR)-1,3,4,5,7,8,9,9a-o…

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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) 0.92 7.99 -32.07 3 3 1 34 288.459 4 ↓
Hi High (pH 8-9.5) 0.92 8 -31.69 3 3 1 34 288.459 4 ↓
Hi High (pH 8-9.5) 0.92 6.45 -1.91 2 3 0 32 287.451 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-2-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-1-(4-ethylphenyl)ethanamin (1R)-2-[(9aR)-1,3,4,5,7,8,9,9a-o…

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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) 0.92 8 -35.38 3 3 1 34 288.459 4 ↓
Hi High (pH 8-9.5) 0.92 5.97 -2.28 2 3 0 32 287.451 4 ↓
Hi High (pH 8-9.5) 0.92 6.71 -41.51 3 3 1 34 288.459 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-2-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-1-phenyl-butan-1-amine (1R,2S)-2-[(9aR)-1,3,4,5,7,8,9,9…

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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 6.71 -28.88 3 3 1 34 288.459 4 ↓
Hi High (pH 8-9.5) 0.87 7 -31.39 3 3 1 34 288.459 4 ↓
Hi High (pH 8-9.5) 0.87 5.43 -2.62 2 3 0 32 287.451 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-2-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-1-phenyl-butan-1-amine (1R,2R)-2-[(9aR)-1,3,4,5,7,8,9,9…

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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 7.02 -33.27 3 3 1 34 288.459 4 ↓
Hi High (pH 8-9.5) 0.87 5.93 -41.57 3 3 1 34 288.459 4 ↓
Hi High (pH 8-9.5) 0.87 7.08 -32.33 3 3 1 34 288.459 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-1-phenyl-butan-1-amine (1S,2S)-2-[(9aR)-1,3,4,5,7,8,9,9…

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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 7.76 -30.27 3 3 1 34 288.459 4 ↓
Hi High (pH 8-9.5) 0.87 6.25 -45.42 3 3 1 34 288.459 4 ↓
Hi High (pH 8-9.5) 0.87 7.71 -29.55 3 3 1 34 288.459 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-1-phenyl-butan-1-amine (1S,2R)-2-[(9aR)-1,3,4,5,7,8,9,9…

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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 7.01 -28.72 3 3 1 34 288.459 4 ↓
Hi High (pH 8-9.5) 0.87 6.17 -1.97 2 3 0 32 287.451 4 ↓
Hi High (pH 8-9.5) 0.87 7.74 -29.64 3 3 1 34 288.459 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-2-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-N-methyl-1-phenyl-ethanami (1R)-2-[(9aR)-1,3,4,5,7,8,9,9a-o…

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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) 2.26 8.61 -92.17 3 3 2 24 275.44 4 ↓
Hi High (pH 8-9.5) 2.26 6.05 -1.74 1 3 0 19 273.424 4 ↓
Hi High (pH 8-9.5) 2.26 7.63 -31.86 2 3 1 20 274.432 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-2-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-N-methyl-1-phenyl-ethanami (1S)-2-[(9aR)-1,3,4,5,7,8,9,9a-o…

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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) 2.26 8.72 -93.76 3 3 2 24 275.44 4 ↓
Hi High (pH 8-9.5) 2.26 7.15 -35.68 2 3 1 23 274.432 4 ↓
Hi High (pH 8-9.5) 2.26 6.95 -29.61 2 3 1 20 274.432 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-2-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-1-(3,4-dimethylphenyl)etha (1S)-2-[(9aR)-1,3,4,5,7,8,9,9a-o…

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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) 0.83 7.77 -32.05 3 3 1 34 288.459 3 ↓
Hi High (pH 8-9.5) 0.83 6.65 -41.02 3 3 1 34 288.459 3 ↓
Hi High (pH 8-9.5) 0.83 5.83 -2.68 2 3 0 32 287.451 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-2-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-1-(3,4-dimethylphenyl)etha (1R)-2-[(9aR)-1,3,4,5,7,8,9,9a-o…

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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) 0.83 7.78 -35.39 3 3 1 34 288.459 3 ↓
Hi High (pH 8-9.5) 0.83 6.49 -41.27 3 3 1 34 288.459 3 ↓
Hi High (pH 8-9.5) 0.83 6.08 -2.29 2 3 0 32 287.451 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-2-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-1-(o-tolyl)ethanamine (1S)-2-[(9aR)-1,3,4,5,7,8,9,9a-o…

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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) 0.41 7.05 -35.76 3 3 1 34 274.432 3 ↓
Hi High (pH 8-9.5) 0.41 5.74 -41.6 3 3 1 34 274.432 3 ↓
Hi High (pH 8-9.5) 0.41 5.39 -2.06 2 3 0 32 273.424 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-2-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-1-(o-tolyl)ethanamine (1R)-2-[(9aR)-1,3,4,5,7,8,9,9a-o…

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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) 0.41 7.02 -32.95 3 3 1 34 274.432 3 ↓
Hi High (pH 8-9.5) 0.41 6.61 -29.94 3 3 1 34 274.432 3 ↓
Hi High (pH 8-9.5) 0.41 5.04 -2.48 2 3 0 32 273.424 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-1-(p-tolyl)propan-1-ami (1S,2R)-2-[(9aR)-1,3,4,5,7,8,9,9…

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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) 0.79 7.15 -29.36 3 3 1 34 288.459 3 ↓
Hi High (pH 8-9.5) 0.79 5.54 -2.23 2 3 0 32 287.451 3 ↓
Hi High (pH 8-9.5) 0.79 7.1 -29.89 3 3 1 34 288.459 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-2-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-1-(p-tolyl)propan-1-ami (1R,2R)-2-[(9aR)-1,3,4,5,7,8,9,9…

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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) 0.79 7.35 -33.65 3 3 1 34 288.459 3 ↓
Hi High (pH 8-9.5) 0.79 6.1 -41.35 3 3 1 34 288.459 3 ↓
Hi High (pH 8-9.5) 0.79 7.26 -31.83 3 3 1 34 288.459 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-1-(p-tolyl)propan-1-ami (1S,2S)-2-[(9aR)-1,3,4,5,7,8,9,9…

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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) 0.79 7.3 -30.08 3 3 1 34 288.459 3 ↓
Hi High (pH 8-9.5) 0.79 5.49 -2.18 2 3 0 32 287.451 3 ↓
Hi High (pH 8-9.5) 0.79 6.23 -41.12 3 3 1 34 288.459 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-2-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-1-(p-tolyl)propan-1-ami (1R,2S)-2-[(9aR)-1,3,4,5,7,8,9,9…

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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) 0.79 7.19 -30.53 3 3 1 34 288.459 3 ↓
Hi High (pH 8-9.5) 0.79 5.5 -2.83 2 3 0 32 287.451 3 ↓
Hi High (pH 8-9.5) 0.79 5.84 -46.17 3 3 1 34 288.459 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-2-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-1-(4-methoxyphenyl)ethanam (1S)-2-[(9aR)-1,3,4,5,7,8,9,9a-o…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.06 5.84 -34.96 3 4 1 43 290.431 4 ↓
Hi High (pH 8-9.5) 0.06 5.47 -31.79 3 4 1 43 290.431 4 ↓
Hi High (pH 8-9.5) 0.06 4.73 -44.1 3 4 1 43 290.431 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-2-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-1-(4-methoxyphenyl)ethanam (1R)-2-[(9aR)-1,3,4,5,7,8,9,9a-o…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.06 5.86 -38.35 3 4 1 43 290.431 4 ↓
Hi High (pH 8-9.5) 0.06 3.82 -3.89 2 4 0 42 289.423 4 ↓
Hi High (pH 8-9.5) 0.06 4.57 -44.24 3 4 1 43 290.431 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-2-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-1-(3-methoxyphenyl)ethanam (1S)-2-[(9aR)-1,3,4,5,7,8,9,9a-o…

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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) 0.04 5.87 -36.58 3 4 1 43 290.431 4 ↓
Hi High (pH 8-9.5) 0.04 3.89 -4 2 4 0 42 289.423 4 ↓
Hi High (pH 8-9.5) 0.04 5.85 -33.08 3 4 1 43 290.431 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-2-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-1-(3-methoxyphenyl)ethanam (1R)-2-[(9aR)-1,3,4,5,7,8,9,9a-o…

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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) 0.04 5.78 -33.63 3 4 1 43 290.431 4 ↓
Hi High (pH 8-9.5) 0.04 4.15 -3.65 2 4 0 42 289.423 4 ↓
Hi High (pH 8-9.5) 0.04 4.56 -43.42 3 4 1 43 290.431 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-2-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-1-(p-tolyl)ethanamine (1S)-2-[(9aR)-1,3,4,5,7,8,9,9a-o…

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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) 0.46 7.22 -32.2 3 3 1 34 274.432 3 ↓
Hi High (pH 8-9.5) 0.46 5.69 -2.06 2 3 0 32 273.424 3 ↓
Hi High (pH 8-9.5) 0.46 6.1 -41.06 3 3 1 34 274.432 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-2-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-1-(p-tolyl)ethanamine (1R)-2-[(9aR)-1,3,4,5,7,8,9,9a-o…

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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) 0.46 7.23 -35.42 3 3 1 34 274.432 3 ↓
Hi High (pH 8-9.5) 0.46 5.2 -2.49 2 3 0 32 273.424 3 ↓
Hi High (pH 8-9.5) 0.46 5.95 -41.44 3 3 1 34 274.432 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-2-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-1-phenyl-propan-1-amine (1R,2S)-2-[(9aR)-1,3,4,5,7,8,9,9…

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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 6.5 -30.58 3 3 1 34 274.432 3 ↓
Hi High (pH 8-9.5) 0.34 5.16 -46.25 3 3 1 34 274.432 3 ↓
Hi High (pH 8-9.5) 0.34 4.88 -1.98 2 3 0 32 273.424 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-2-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-1-phenyl-propan-1-amine (1R,2R)-2-[(9aR)-1,3,4,5,7,8,9,9…

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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 6.64 -33.3 3 3 1 34 274.432 3 ↓
Hi High (pH 8-9.5) 0.34 6.26 -29.45 3 3 1 34 274.432 3 ↓
Hi High (pH 8-9.5) 0.34 5.43 -41.23 3 3 1 34 274.432 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-1-phenyl-propan-1-amine (1S,2S)-2-[(9aR)-1,3,4,5,7,8,9,9…

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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 6.62 -30.09 3 3 1 34 274.432 3 ↓
Hi High (pH 8-9.5) 0.34 6.69 -32.15 3 3 1 34 274.432 3 ↓
Hi High (pH 8-9.5) 0.34 5.13 -1.7 2 3 0 32 273.424 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-1-phenyl-propan-1-amine (1S,2R)-2-[(9aR)-1,3,4,5,7,8,9,9…

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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 6.45 -29.27 3 3 1 34 274.432 3 ↓
Hi High (pH 8-9.5) 0.34 4.82 -2.86 2 3 0 32 273.424 3 ↓
Hi High (pH 8-9.5) 0.34 5.13 -45.97 3 3 1 34 274.432 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-2-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-1-(2,5-dimethylphenyl)etha (1S)-2-[(9aR)-1,3,4,5,7,8,9,9a-o…

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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) 0.83 7.75 -32.79 3 3 1 34 288.459 3 ↓
Hi High (pH 8-9.5) 0.83 6.47 -41.78 3 3 1 34 288.459 3 ↓
Hi High (pH 8-9.5) 0.83 5.82 -2.66 2 3 0 32 287.451 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-2-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-1-(2,5-dimethylphenyl)etha (1R)-2-[(9aR)-1,3,4,5,7,8,9,9a-o…

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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) 0.83 7.71 -36.28 3 3 1 34 288.459 3 ↓
Hi High (pH 8-9.5) 0.83 6.43 -41.67 3 3 1 34 288.459 3 ↓
Hi High (pH 8-9.5) 0.83 6.01 -2.14 2 3 0 32 287.451 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-2-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-1-phenyl-ethanamine (1S)-2-[(9aR)-1,3,4,5,7,8,9,9a-o…

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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) 0.01 6.55 -32.24 3 3 1 34 260.405 3 ↓
Hi High (pH 8-9.5) 0.01 6.56 -31.91 3 3 1 34 260.405 3 ↓
Hi High (pH 8-9.5) 0.01 5.01 -2.02 2 3 0 32 259.397 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-2-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-1-phenyl-ethanamine (1R)-2-[(9aR)-1,3,4,5,7,8,9,9a-o…

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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) 0.01 6.56 -35.46 3 3 1 34 260.405 3 ↓
Hi High (pH 8-9.5) 0.01 4.52 -2.43 2 3 0 32 259.397 3 ↓
Hi High (pH 8-9.5) 0.01 6.09 -29.5 3 3 1 34 260.405 3 ↓

Parameters Provided:

ring.id = 274124
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 = 274124 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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