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Analogs

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Popular Name: (2S)-2-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-4-phenyl-butan-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) 2.01 7.75 -97.26 4 3 2 35 289.467 5 ↓
Hi High (pH 8-9.5) 2.01 6.18 -48.46 3 3 1 34 288.459 5 ↓

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]-4-phenyl-butan-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) 2.01 7.54 -99.95 4 3 2 35 289.467 5 ↓
Hi High (pH 8-9.5) 2.01 5.98 -44.25 3 3 1 34 288.459 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-3-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-1-(4-chlorophenyl)propan-1 (1R)-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) 0.96 7.64 -35.99 3 3 1 34 308.877 4 ↓
Hi High (pH 8-9.5) 0.96 5.98 -50.58 3 3 1 34 308.877 4 ↓
Mid Mid (pH 6-8) 0.96 7.55 -97.87 4 3 2 35 309.885 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-3-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-1-(4-chlorophenyl)propan-1 (1S)-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) 0.96 7.6 -39.72 3 3 1 34 308.877 4 ↓
Hi High (pH 8-9.5) 0.96 5.98 -51.19 3 3 1 34 308.877 4 ↓
Mid Mid (pH 6-8) 0.96 7.55 -97.53 4 3 2 35 309.885 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-3-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-1-(2-chlorophenyl)propan-1 (1R)-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) 0.91 7.52 -35.12 3 3 1 34 308.877 4 ↓
Hi High (pH 8-9.5) 0.91 5.88 -46.39 3 3 1 34 308.877 4 ↓
Hi High (pH 8-9.5) 0.91 5.56 -3.48 2 3 0 32 307.869 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-3-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-1-(2-chlorophenyl)propan-1 (1S)-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) 0.91 7.54 -31.84 3 3 1 34 308.877 4 ↓
Hi High (pH 8-9.5) 0.91 5.86 -47.49 3 3 1 34 308.877 4 ↓
Hi High (pH 8-9.5) 0.91 5.58 -3.48 2 3 0 32 307.869 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-3-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-1-(3-fluorophenyl)propan-1 (1R)-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) 0.42 7.19 -36.07 3 3 1 34 292.422 4 ↓
Hi High (pH 8-9.5) 0.42 5.53 -48.99 3 3 1 34 292.422 4 ↓
Hi High (pH 8-9.5) 0.42 5.19 -4.24 2 3 0 32 291.414 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-3-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-1-(3-fluorophenyl)propan-1 (1S)-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) 0.42 7.15 -39.64 3 3 1 34 292.422 4 ↓
Hi High (pH 8-9.5) 0.42 5.23 -3.6 2 3 0 32 291.414 4 ↓
Hi High (pH 8-9.5) 0.42 5.53 -49.41 3 3 1 34 292.422 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-3-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-1-(2-fluorophenyl)propan-1 (1R)-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) 0.40 7.15 -35.55 3 3 1 34 292.422 4 ↓
Hi High (pH 8-9.5) 0.40 5.53 -47.52 3 3 1 34 292.422 4 ↓
Hi High (pH 8-9.5) 0.40 5.19 -4.18 2 3 0 32 291.414 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-3-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-1-(2-fluorophenyl)propan-1 (1S)-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) 0.40 7.22 -32.27 3 3 1 34 292.422 4 ↓
Hi High (pH 8-9.5) 0.40 5.54 -48.67 3 3 1 34 292.422 4 ↓
Hi High (pH 8-9.5) 0.40 5.26 -4.23 2 3 0 32 291.414 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-3-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-1-(4-fluorophenyl)propan-1 (1R)-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) 0.44 7.19 -37.08 3 3 1 34 292.422 4 ↓
Hi High (pH 8-9.5) 0.44 5.53 -51.67 3 3 1 34 292.422 4 ↓
Mid Mid (pH 6-8) 0.44 7.09 -98.96 4 3 2 35 293.43 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-3-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-1-(4-fluorophenyl)propan-1 (1S)-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) 0.44 7.15 -40.81 3 3 1 34 292.422 4 ↓
Hi High (pH 8-9.5) 0.44 5.53 -52.3 3 3 1 34 292.422 4 ↓
Mid Mid (pH 6-8) 0.44 7.09 -98.59 4 3 2 35 293.43 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-3-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-1-(2-bromophenyl)propan-1- (1R)-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) 1.04 7.6 -35.08 3 3 1 34 353.328 4 ↓
Hi High (pH 8-9.5) 1.04 5.64 -3.51 2 3 0 32 352.32 4 ↓
Hi High (pH 8-9.5) 1.04 7.24 -29.89 3 3 1 34 353.328 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-3-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-1-(2-bromophenyl)propan-1- (1S)-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) 1.04 7.61 -31.77 3 3 1 34 353.328 4 ↓
Hi High (pH 8-9.5) 1.04 5.65 -3.35 2 3 0 32 352.32 4 ↓
Hi High (pH 8-9.5) 1.04 7.18 -31.08 3 3 1 34 353.328 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-3-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-1-(3-chlorophenyl)propan-1 (1R)-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) 0.93 7.63 -35.03 3 3 1 34 308.877 4 ↓
Hi High (pH 8-9.5) 0.93 5.63 -3.59 2 3 0 32 307.869 4 ↓
Hi High (pH 8-9.5) 0.93 5.97 -48 3 3 1 34 308.877 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-3-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-1-(3-chlorophenyl)propan-1 (1S)-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) 0.93 7.59 -38.64 3 3 1 34 308.877 4 ↓
Hi High (pH 8-9.5) 0.93 5.97 -48.36 3 3 1 34 308.877 4 ↓
Hi High (pH 8-9.5) 0.93 5.67 -2.87 2 3 0 32 307.869 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-3-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-1-(o-tolyl)propan-1-amine (1R)-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) 0.68 7.61 -34.31 3 3 1 34 288.459 4 ↓
Hi High (pH 8-9.5) 0.68 5.97 -46.44 3 3 1 34 288.459 4 ↓
Mid Mid (pH 6-8) 0.68 7.53 -93.33 4 3 2 35 289.467 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-3-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-1-(o-tolyl)propan-1-amine (1S)-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) 0.68 7.6 -37.96 3 3 1 34 288.459 4 ↓
Hi High (pH 8-9.5) 0.68 5.96 -47.26 3 3 1 34 288.459 4 ↓
Mid Mid (pH 6-8) 0.68 7.53 -93.15 4 3 2 35 289.467 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-3-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-N-methyl-1-phenyl-propan-1 (1S)-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) 1.63 8.03 -36.95 2 3 1 20 288.459 5 ↓
Hi High (pH 8-9.5) 1.63 7.17 -40.66 2 3 1 23 288.459 5 ↓
Mid Mid (pH 6-8) 1.63 8.74 -86.24 3 3 2 24 289.467 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-3-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-N-methyl-1-phenyl-propan-1 (1R)-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) 1.63 8.02 -33.22 2 3 1 20 288.459 5 ↓
Hi High (pH 8-9.5) 1.63 7.18 -40.1 2 3 1 23 288.459 5 ↓
Mid Mid (pH 6-8) 1.63 8.75 -86.75 3 3 2 24 289.467 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-3-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-1-phenyl-propan-1-amine (1R)-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) 0.28 7.12 -33.15 3 3 1 34 274.432 4 ↓
Hi High (pH 8-9.5) 0.28 5.46 -45.88 3 3 1 34 274.432 4 ↓
Mid Mid (pH 6-8) 0.28 7.03 -92.36 4 3 2 35 275.44 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-3-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-1-phenyl-propan-1-amine (1S)-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) 0.28 7.08 -36.93 3 3 1 34 274.432 4 ↓
Hi High (pH 8-9.5) 0.28 5.46 -46.52 3 3 1 34 274.432 4 ↓
Mid Mid (pH 6-8) 0.28 7.03 -92.03 4 3 2 35 275.44 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-3-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-1-(4-bromophenyl)propan-1- (1R)-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) 1.09 7.74 -36.03 3 3 1 34 353.328 4 ↓
Hi High (pH 8-9.5) 1.09 5.74 -3.24 2 3 0 32 352.32 4 ↓
Hi High (pH 8-9.5) 1.09 6.09 -50.83 3 3 1 34 353.328 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-3-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-1-(4-bromophenyl)propan-1- (1S)-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) 1.09 7.71 -39.78 3 3 1 34 353.328 4 ↓
Hi High (pH 8-9.5) 1.09 5.78 -2.84 2 3 0 32 352.32 4 ↓
Hi High (pH 8-9.5) 1.09 6.09 -51.38 3 3 1 34 353.328 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-3-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-1-(3-bromophenyl)propan-1- (1R)-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) 1.06 7.73 -35 3 3 1 34 353.328 4 ↓
Hi High (pH 8-9.5) 1.06 6.08 -48 3 3 1 34 353.328 4 ↓
Hi High (pH 8-9.5) 1.06 5.73 -3.49 2 3 0 32 352.32 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-3-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-1-(3-bromophenyl)propan-1- (1S)-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) 1.06 7.7 -38.67 3 3 1 34 353.328 4 ↓
Hi High (pH 8-9.5) 1.06 6.08 -48.33 3 3 1 34 353.328 4 ↓
Hi High (pH 8-9.5) 1.06 5.77 -2.87 2 3 0 32 352.32 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-3-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-1-(p-tolyl)propan-1-amine (1R)-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) 0.73 7.36 -31.56 3 3 1 34 288.459 4 ↓
Hi High (pH 8-9.5) 0.73 6.14 -45.92 3 3 1 34 288.459 4 ↓
Mid Mid (pH 6-8) 0.73 7.7 -92.5 4 3 2 35 289.467 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-3-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-1-(p-tolyl)propan-1-amine (1S)-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) 0.73 7.4 -29.82 3 3 1 34 288.459 4 ↓
Hi High (pH 8-9.5) 0.73 6.14 -46.52 3 3 1 34 288.459 4 ↓
Mid Mid (pH 6-8) 0.73 7.7 -92.17 4 3 2 35 289.467 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-3-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-methyl-1-phenyl-propa (1S,2S)-3-[(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) 0.76 7.47 -31.63 3 3 1 34 288.459 4 ↓
Hi High (pH 8-9.5) 0.76 6.22 -46.68 3 3 1 34 288.459 4 ↓
Mid Mid (pH 6-8) 0.76 7.79 -92.77 4 3 2 35 289.467 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-3-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-methyl-1-phenyl-propa (1S,2R)-3-[(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) 0.76 7.65 -31.19 3 3 1 34 288.459 4 ↓
Hi High (pH 8-9.5) 0.76 6.4 -45.37 3 3 1 34 288.459 4 ↓
Mid Mid (pH 6-8) 0.76 7.97 -90.2 4 3 2 35 289.467 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-3-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-1-(o-tolyl)propan-1-ol (1R)-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) 2.38 7.08 -32.06 2 3 1 28 289.443 4 ↓
Hi High (pH 8-9.5) 2.38 5.51 -3.82 1 3 0 27 288.435 4 ↓
Hi High (pH 8-9.5) 2.38 7.47 -37.36 2 3 1 28 289.443 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-3-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-1-(o-tolyl)propan-1-ol (1S)-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) 2.38 7.13 -32.15 2 3 1 28 289.443 4 ↓
Hi High (pH 8-9.5) 2.38 5.55 -3.87 1 3 0 27 288.435 4 ↓
Hi High (pH 8-9.5) 2.38 7.51 -37.12 2 3 1 28 289.443 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-3-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-1-phenyl-propan-1-ol (1R)-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) 1.98 6.54 -31.73 2 3 1 28 275.416 4 ↓
Hi High (pH 8-9.5) 1.98 6.93 -36.26 2 3 1 28 275.416 4 ↓
Hi High (pH 8-9.5) 1.98 4.97 -3.78 1 3 0 27 274.408 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-3-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-1-phenyl-propan-1-ol (1S)-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) 1.98 6.57 -31.83 2 3 1 28 275.416 4 ↓
Hi High (pH 8-9.5) 1.98 5 -3.9 1 3 0 27 274.408 4 ↓
Hi High (pH 8-9.5) 1.98 6.96 -36.44 2 3 1 28 275.416 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-3-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-1-(4-bromophenyl)propan-1- (1R)-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) 2.79 7.16 -32.8 2 3 1 28 354.312 4 ↓
Hi High (pH 8-9.5) 2.79 5.6 -4 1 3 0 27 353.304 4 ↓
Hi High (pH 8-9.5) 2.79 7.56 -39.27 2 3 1 28 354.312 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-3-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-1-(4-bromophenyl)propan-1- (1S)-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) 2.79 7.2 -32.88 2 3 1 28 354.312 4 ↓
Hi High (pH 8-9.5) 2.79 7.59 -39.38 2 3 1 28 354.312 4 ↓
Hi High (pH 8-9.5) 2.79 5.62 -4.19 1 3 0 27 353.304 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-3-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-1-(3-bromophenyl)propan-1- (1R)-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) 2.76 7.15 -32.11 2 3 1 28 354.312 4 ↓
Hi High (pH 8-9.5) 2.76 5.59 -3.96 1 3 0 27 353.304 4 ↓
Hi High (pH 8-9.5) 2.76 7.55 -38.01 2 3 1 28 354.312 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-3-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-1-(3-bromophenyl)propan-1- (1S)-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) 2.76 7.18 -32.35 2 3 1 28 354.312 4 ↓
Hi High (pH 8-9.5) 2.76 5.61 -3.97 1 3 0 27 353.304 4 ↓
Hi High (pH 8-9.5) 2.76 7.58 -38.09 2 3 1 28 354.312 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-3-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-1-(p-tolyl)propan-1-ol (1R)-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) 2.43 7.21 -31.78 2 3 1 28 289.443 4 ↓
Hi High (pH 8-9.5) 2.43 7.61 -36.22 2 3 1 28 289.443 4 ↓
Hi High (pH 8-9.5) 2.43 5.65 -3.83 1 3 0 27 288.435 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-3-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-1-(p-tolyl)propan-1-ol (1S)-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) 2.43 7.25 -31.83 2 3 1 28 289.443 4 ↓
Hi High (pH 8-9.5) 2.43 7.64 -36.37 2 3 1 28 289.443 4 ↓
Hi High (pH 8-9.5) 2.43 5.68 -4.04 1 3 0 27 288.435 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-3-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-methyl-1-phenyl-propa (1S,2S)-3-[(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) 2.45 7.36 -31.81 2 3 1 28 289.443 4 ↓
Hi High (pH 8-9.5) 2.45 5.79 -3.4 1 3 0 27 288.435 4 ↓
Hi High (pH 8-9.5) 2.45 7.46 -35.53 2 3 1 28 289.443 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-3-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-methyl-1-phenyl-propa (1S,2R)-3-[(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) 2.45 7.58 -31.46 2 3 1 28 289.443 4 ↓
Hi High (pH 8-9.5) 2.45 6.01 -3.79 1 3 0 27 288.435 4 ↓
Hi High (pH 8-9.5) 2.45 7.63 -35.13 2 3 1 28 289.443 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-3-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-1-(4-chlorophenyl)propan-1 (1R)-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) 2.66 7.06 -32.86 2 3 1 28 309.861 4 ↓
Hi High (pH 8-9.5) 2.66 7.45 -39.19 2 3 1 28 309.861 4 ↓
Hi High (pH 8-9.5) 2.66 5.49 -4.04 1 3 0 27 308.853 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-3-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-1-(4-chlorophenyl)propan-1 (1S)-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) 2.66 7.09 -32.93 2 3 1 28 309.861 4 ↓
Hi High (pH 8-9.5) 2.66 5.52 -4.25 1 3 0 27 308.853 4 ↓
Hi High (pH 8-9.5) 2.66 7.48 -39.38 2 3 1 28 309.861 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-3-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-1-(2-chlorophenyl)propan-1 (1R)-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) 2.61 7.01 -31.79 2 3 1 28 309.861 4 ↓
Hi High (pH 8-9.5) 2.61 5.44 -4.2 1 3 0 27 308.853 4 ↓
Hi High (pH 8-9.5) 2.61 7.4 -34.61 2 3 1 28 309.861 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-3-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-1-(2-chlorophenyl)propan-1 (1S)-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) 2.61 7.01 -31.73 2 3 1 28 309.861 4 ↓
Hi High (pH 8-9.5) 2.61 5.44 -4.54 1 3 0 27 308.853 4 ↓
Hi High (pH 8-9.5) 2.61 7.4 -35.13 2 3 1 28 309.861 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-3-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-1-(3-fluorophenyl)propan-1 (1R)-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) 2.12 6.61 -32.9 2 3 1 28 293.406 4 ↓
Hi High (pH 8-9.5) 2.12 5.04 -4.7 1 3 0 27 292.398 4 ↓
Hi High (pH 8-9.5) 2.12 7 -39.05 2 3 1 28 293.406 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-3-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-1-(3-fluorophenyl)propan-1 (1S)-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) 2.12 6.64 -33.15 2 3 1 28 293.406 4 ↓
Hi High (pH 8-9.5) 2.12 7.03 -39.1 2 3 1 28 293.406 4 ↓
Hi High (pH 8-9.5) 2.12 5.07 -4.65 1 3 0 27 292.398 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-3-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-1-(2-fluorophenyl)propan-1 (1R)-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) 2.09 6.64 -32.4 2 3 1 28 293.406 4 ↓
Hi High (pH 8-9.5) 2.09 5.06 -4.98 1 3 0 27 292.398 4 ↓
Hi High (pH 8-9.5) 2.09 7.03 -35.1 2 3 1 28 293.406 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-3-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-1-(2-fluorophenyl)propan-1 (1S)-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) 2.09 6.64 -32.3 2 3 1 28 293.406 4 ↓
Hi High (pH 8-9.5) 2.09 5.06 -5.36 1 3 0 27 292.398 4 ↓
Hi High (pH 8-9.5) 2.09 7.03 -35.65 2 3 1 28 293.406 4 ↓

Parameters Provided:

ring.id = 312809
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 = 312809 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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