UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N-[(2-chloro-5-nitro-phenyl)methyl]-3-morpholino-propan-1-amine N-[(2-chloro-5-nitro-phenyl)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) 2.21 5.69 -49.99 2 6 1 75 314.793 7 ↓
Hi High (pH 8-9.5) 2.21 4.31 -6.14 1 6 0 70 313.785 7 ↓
Lo Low (pH 4.5-6) 2.21 7.96 -118.49 3 6 2 76 315.801 7 ↓

Analogs

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Popular Name: (1S)-1-(2,4-dichlorophenyl)-N-(3-morpholinopropyl)propan-1-amine (1S)-1-(2,4-dichlorophenyl)-N-(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) 3.09 5.97 -3.1 1 3 0 24 331.287 7 ↓
Mid Mid (pH 6-8) 3.09 8.23 -38.59 2 3 1 26 332.295 7 ↓
Lo Low (pH 4.5-6) 3.09 8.95 -115.4 3 3 2 30 333.303 7 ↓

Analogs

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Popular Name: (1R)-1-(2,4-dichlorophenyl)-N-(3-morpholinopropyl)propan-1-amine (1R)-1-(2,4-dichlorophenyl)-N-(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) 3.09 5.73 -3.47 1 3 0 24 331.287 7 ↓
Mid Mid (pH 6-8) 3.09 8.01 -38.98 2 3 1 26 332.295 7 ↓
Lo Low (pH 4.5-6) 3.09 9.02 -114.56 3 3 2 30 333.303 7 ↓

Analogs

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Popular Name: 4-methyl-2-[(1R)-1-(3-morpholinopropylamino)ethyl]phenol 4-methyl-2-[(1R)-1-(3-morpholino…

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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) 2.57 2.06 -5.4 2 4 0 45 278.396 6 ↓
Mid Mid (pH 6-8) 2.57 4.33 -38.43 3 4 1 46 279.404 6 ↓
Lo Low (pH 4.5-6) 2.57 5.33 -111.52 4 4 2 51 280.412 6 ↓

Analogs

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Popular Name: 4-methyl-2-[(1S)-1-(3-morpholinopropylamino)ethyl]phenol 4-methyl-2-[(1S)-1-(3-morpholino…

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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) 2.57 1.96 -5.01 2 4 0 45 278.396 6 ↓
Mid Mid (pH 6-8) 2.57 4.23 -38.75 3 4 1 46 279.404 6 ↓
Lo Low (pH 4.5-6) 2.57 5.36 -113.67 4 4 2 51 280.412 6 ↓

Analogs

33825818
33825818

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Popular Name: (1R)-1-(3,4-dimethoxyphenyl)-N-(3-morpholinopropyl)but-3-en-1-amine (1R)-1-(3,4-dimethoxyphenyl)-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) 1.49 4.46 -7.96 1 5 0 43 334.46 10 ↓
Mid Mid (pH 6-8) 1.49 6.73 -43.49 2 5 1 44 335.468 10 ↓

Analogs

33825818
33825818

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Popular Name: (1S)-1-(3,4-dimethoxyphenyl)-N-(3-morpholinopropyl)but-3-en-1-amine (1S)-1-(3,4-dimethoxyphenyl)-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) 1.49 4.34 -6.92 1 5 0 43 334.46 10 ↓
Mid Mid (pH 6-8) 1.49 6.6 -40.85 2 5 1 44 335.468 10 ↓

Analogs

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Popular Name: (1R)-1-(4-chlorophenyl)-N-(3-morpholinopropyl)butan-1-amine (1R)-1-(4-chlorophenyl)-N-(3-mor…

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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) 3.04 5.94 -3.72 1 3 0 24 310.869 8 ↓
Mid Mid (pH 6-8) 3.04 8.2 -38.5 2 3 1 26 311.877 8 ↓
Lo Low (pH 4.5-6) 3.04 9.63 -117.51 3 3 2 30 312.885 8 ↓

Analogs

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Popular Name: (1S)-1-(4-chlorophenyl)-N-(3-morpholinopropyl)butan-1-amine (1S)-1-(4-chlorophenyl)-N-(3-mor…

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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) 3.04 5.91 -3.06 1 3 0 24 310.869 8 ↓
Mid Mid (pH 6-8) 3.04 8.18 -37.64 2 3 1 26 311.877 8 ↓
Lo Low (pH 4.5-6) 3.04 9.48 -121.06 3 3 2 30 312.885 8 ↓

Analogs

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Popular Name: N-[(3-allyloxyphenyl)methyl]-3-morpholino-propan-1-amine N-[(3-allyloxyphenyl)methyl]-3-m…

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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) 2.32 5.31 -44.74 2 4 1 38 291.415 9 ↓

Analogs

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Popular Name: N-[4-(allyloxy)benzyl]-N-[3-(4-morpholinyl)propyl]amine N-[4-(allyloxy)benzyl]-N-[3-(4-m…

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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) 2.34 5.35 -47.76 2 4 1 38 291.415 9 ↓

Analogs

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Popular Name: (2S)-1-[allyl-[(3-nitrophenyl)methyl]amino]-3-morpholino-propan-2-ol (2S)-1-[allyl-[(3-nitrophenyl)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) 1.55 4.85 -51.4 2 7 1 83 336.412 9 ↓
Mid Mid (pH 6-8) 1.55 2.68 -10.28 1 7 0 82 335.404 9 ↓
Lo Low (pH 4.5-6) 1.55 4.93 -43.7 2 7 1 83 336.412 9 ↓

Analogs

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Popular Name: [2-bromo-6-methoxy-4-({[3-(4-morpholinyl)propyl]amino}methyl)phenoxy]acetonitrile [2-bromo-6-methoxy-4-({[3-(4-mor…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.01 5.21 -60.26 2 6 1 71 399.309 9 ↓

Analogs

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Popular Name: (2S)-1-[[(1S)-2-hydroxy-1-phenyl-ethyl]amino]-3-morpholino-propan-2-ol (2S)-1-[[(1S)-2-hydroxy-1-phenyl…

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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 -1.04 -42.79 4 5 1 70 281.376 7 ↓
Mid Mid (pH 6-8) 0.28 1.76 -43.77 4 5 1 74 281.376 7 ↓
Mid Mid (pH 6-8) 0.28 -0.52 -30.78 3 5 0 72 280.368 7 ↓

Analogs

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Popular Name: (2S)-1-[[(1R)-2-hydroxy-1-phenyl-ethyl]amino]-3-morpholino-propan-2-ol (2S)-1-[[(1R)-2-hydroxy-1-phenyl…

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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 -1.04 -42.69 4 5 1 70 281.376 7 ↓
Mid Mid (pH 6-8) 0.28 1.76 -42.58 4 5 1 74 281.376 7 ↓
Mid Mid (pH 6-8) 0.28 -0.52 -29.25 3 5 0 72 280.368 7 ↓

Analogs

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Popular Name: (2R)-1-[[(1S)-2-hydroxy-1-phenyl-ethyl]amino]-3-morpholino-propan-2-ol (2R)-1-[[(1S)-2-hydroxy-1-phenyl…

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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 -1.14 -42.73 4 5 1 70 281.376 7 ↓
Mid Mid (pH 6-8) 0.28 1.71 -43.02 4 5 1 74 281.376 7 ↓
Mid Mid (pH 6-8) 0.28 -0.59 -29.59 3 5 0 72 280.368 7 ↓

Analogs

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Popular Name: (2R)-1-[[(1R)-2-hydroxy-1-phenyl-ethyl]amino]-3-morpholino-propan-2-ol (2R)-1-[[(1R)-2-hydroxy-1-phenyl…

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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 -1.14 -42.87 4 5 1 70 281.376 7 ↓
Mid Mid (pH 6-8) 0.28 1.71 -44.27 4 5 1 74 281.376 7 ↓
Mid Mid (pH 6-8) 0.28 -0.59 -31.03 3 5 0 72 280.368 7 ↓

Analogs

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Popular Name: (3R)-3-(3-morpholinopropylamino)-3-phenyl-propanenitrile (3R)-3-(3-morpholinopropylamino)…

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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) 0.38 5.49 -48.91 2 4 1 53 274.388 7 ↓
Hi High (pH 8-9.5) 0.38 4.26 -7.82 1 4 0 48 273.38 7 ↓
Mid Mid (pH 6-8) 0.38 7.76 -115.15 3 4 2 54 275.396 7 ↓

Analogs

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Popular Name: (3S)-3-(3-morpholinopropylamino)-3-phenyl-propanenitrile (3S)-3-(3-morpholinopropylamino)…

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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) 0.38 5.5 -48.99 2 4 1 53 274.388 7 ↓
Hi High (pH 8-9.5) 0.38 4.24 -6.82 1 4 0 48 273.38 7 ↓
Mid Mid (pH 6-8) 0.38 7.78 -114.88 3 4 2 54 275.396 7 ↓

Analogs

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Popular Name: (2S)-1-[benzyl(methyl)amino]-3-morpholino-propan-2-ol (2S)-1-[benzyl(methyl)amino]-3-m…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.97 0.81 -5.4 1 4 0 36 264.369 6 ↓
Mid Mid (pH 6-8) 0.97 3.26 -39.78 2 4 1 37 265.377 6 ↓
Lo Low (pH 4.5-6) 0.97 3.14 -38.66 2 4 1 37 265.377 6 ↓

Analogs

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Popular Name: 2-bromo-6-[(3-morpholinopropylamino)methyl]phenol 2-bromo-6-[(3-morpholinopropylam…

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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) 2.14 2.38 -45.14 3 4 1 49 330.246 6 ↓
Hi High (pH 8-9.5) 2.14 3.22 -33.38 2 4 0 52 329.238 6 ↓
Lo Low (pH 4.5-6) 2.14 4.66 -111.33 4 4 2 51 331.254 6 ↓

Analogs

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Popular Name: 3-morpholino-N-[(1S)-1-(4-nitrophenyl)ethyl]propan-1-amine 3-morpholino-N-[(1S)-1-(4-nitrop…

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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) 2.16 5.84 -57.79 2 6 1 75 294.375 7 ↓
Hi High (pH 8-9.5) 2.16 4.73 -7.28 1 6 0 70 293.367 7 ↓
Lo Low (pH 4.5-6) 2.16 8.11 -129.57 3 6 2 76 295.383 7 ↓

Analogs

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Popular Name: 3-morpholino-N-[(1R)-1-(4-nitrophenyl)ethyl]propan-1-amine 3-morpholino-N-[(1R)-1-(4-nitrop…

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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) 2.16 5.84 -57.81 2 6 1 75 294.375 7 ↓
Hi High (pH 8-9.5) 2.16 4.74 -8.16 1 6 0 70 293.367 7 ↓
Lo Low (pH 4.5-6) 2.16 8.11 -129.58 3 6 2 76 295.383 7 ↓

Analogs

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Popular Name: (1R)-1-(4-ethylphenyl)-N-(3-morpholinopropyl)propan-1-amine (1R)-1-(4-ethylphenyl)-N-(3-morp…

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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) 2.72 6.09 -3.41 1 3 0 24 290.451 8 ↓
Mid Mid (pH 6-8) 2.72 8.36 -36.84 2 3 1 26 291.459 8 ↓
Lo Low (pH 4.5-6) 2.72 9.58 -107.38 3 3 2 30 292.467 8 ↓

Analogs

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Popular Name: (1S)-1-(4-ethylphenyl)-N-(3-morpholinopropyl)propan-1-amine (1S)-1-(4-ethylphenyl)-N-(3-morp…

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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) 2.72 6.03 -2.88 1 3 0 24 290.451 8 ↓
Mid Mid (pH 6-8) 2.72 8.31 -35.97 2 3 1 26 291.459 8 ↓
Lo Low (pH 4.5-6) 2.72 9.58 -107.45 3 3 2 30 292.467 8 ↓

Analogs

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Popular Name: 2-[3-[(3-morpholinopropylamino)methyl]phenoxy]acetonitrile 2-[3-[(3-morpholinopropylamino)m…

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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) 1.46 4.51 -50.42 2 5 1 62 290.387 8 ↓
Lo Low (pH 4.5-6) 1.46 6.78 -116.94 3 5 2 63 291.395 8 ↓

Analogs

16401559
16401559
33754265
33754265
34990892
34990892

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Popular Name: N-[(4-isopropoxyphenyl)methyl]-3-morpholino-propan-1-amine N-[(4-isopropoxyphenyl)methyl]-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) 2.44 5.35 -46.22 2 4 1 38 293.431 8 ↓
Lo Low (pH 4.5-6) 2.44 7.63 -113.38 3 4 2 40 294.439 8 ↓

Analogs

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Popular Name: methyl methyl

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.43 5.09 -36.62 2 5 1 55 293.387 8 ↓
Hi High (pH 8-9.5) 1.43 3.73 -6.38 1 5 0 51 292.379 8 ↓
Lo Low (pH 4.5-6) 1.43 7.36 -100.67 3 5 2 57 294.395 8 ↓

Analogs

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Popular Name: (1S)-1-(2-methoxyphenyl)-N-(3-morpholinopropyl)propan-1-amine (1S)-1-(2-methoxyphenyl)-N-(3-mo…

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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) 1.81 4.45 -4.46 1 4 0 34 292.423 8 ↓
Mid Mid (pH 6-8) 1.81 6.72 -37.73 2 4 1 35 293.431 8 ↓
Lo Low (pH 4.5-6) 1.81 7.44 -108.02 3 4 2 40 294.439 8 ↓

Analogs

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Popular Name: (1R)-1-(2-methoxyphenyl)-N-(3-morpholinopropyl)propan-1-amine (1R)-1-(2-methoxyphenyl)-N-(3-mo…

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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) 1.81 4.18 -4.77 1 4 0 34 292.423 8 ↓
Mid Mid (pH 6-8) 1.81 6.46 -38.13 2 4 1 35 293.431 8 ↓
Lo Low (pH 4.5-6) 1.81 7.45 -107.27 3 4 2 40 294.439 8 ↓

Analogs

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Popular Name: (1S)-1-(3,4-dichlorophenyl)-N-(3-morpholinopropyl)propan-1-amine (1S)-1-(3,4-dichlorophenyl)-N-(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) 3.09 5.59 -3.61 1 3 0 24 331.287 7 ↓
Mid Mid (pH 6-8) 3.09 7.86 -39.06 2 3 1 26 332.295 7 ↓
Lo Low (pH 4.5-6) 3.09 9.1 -117.44 3 3 2 30 333.303 7 ↓

Analogs

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Popular Name: (1R)-1-(3,4-dichlorophenyl)-N-(3-morpholinopropyl)propan-1-amine (1R)-1-(3,4-dichlorophenyl)-N-(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) 3.09 5.63 -4.42 1 3 0 24 331.287 7 ↓
Mid Mid (pH 6-8) 3.09 7.9 -40.13 2 3 1 26 332.295 7 ↓
Lo Low (pH 4.5-6) 3.09 9.1 -117.12 3 3 2 30 333.303 7 ↓

Analogs

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Popular Name: N,N-dimethyl-4-[(1S)-1-(3-morpholinopropylamino)ethyl]aniline N,N-dimethyl-4-[(1S)-1-(3-morpho…

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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) 2.30 4.41 -4.04 1 4 0 28 291.439 7 ↓
Mid Mid (pH 6-8) 2.30 6.66 -36.42 2 4 1 29 292.447 7 ↓
Lo Low (pH 4.5-6) 2.30 7.79 -109.43 3 4 2 34 293.455 7 ↓

Analogs

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Popular Name: N,N-dimethyl-4-[(1R)-1-(3-morpholinopropylamino)ethyl]aniline N,N-dimethyl-4-[(1R)-1-(3-morpho…

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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) 2.30 4.42 -4.67 1 4 0 28 291.439 7 ↓
Mid Mid (pH 6-8) 2.30 6.67 -37.38 2 4 1 29 292.447 7 ↓
Lo Low (pH 4.5-6) 2.30 7.77 -109.6 3 4 2 34 293.455 7 ↓

Analogs

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Popular Name: N-[(1S)-1-(3-bromo-4-methoxy-phenyl)ethyl]-3-morpholino-propan-1-amine N-[(1S)-1-(3-bromo-4-methoxy-phe…

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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) 3.00 3.98 -5.13 1 4 0 34 357.292 7 ↓
Mid Mid (pH 6-8) 3.00 6.24 -39.55 2 4 1 35 358.3 7 ↓
Lo Low (pH 4.5-6) 3.00 7.37 -118.36 3 4 2 40 359.308 7 ↓

Analogs

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Popular Name: N-[(1R)-1-(3-bromo-4-methoxy-phenyl)ethyl]-3-morpholino-propan-1-amine N-[(1R)-1-(3-bromo-4-methoxy-phe…

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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) 3.00 3.99 -5.9 1 4 0 34 357.292 7 ↓
Mid Mid (pH 6-8) 3.00 6.25 -40.51 2 4 1 35 358.3 7 ↓
Lo Low (pH 4.5-6) 3.00 7.36 -118.31 3 4 2 40 359.308 7 ↓

Analogs

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Popular Name: N-[(1S)-1-(4-iodophenyl)ethyl]-3-morpholino-propan-1-amine N-[(1S)-1-(4-iodophenyl)ethyl]-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) 3.29 5.12 -2.99 1 3 0 24 374.266 6 ↓
Mid Mid (pH 6-8) 3.29 7.38 -37.05 2 3 1 26 375.274 6 ↓
Lo Low (pH 4.5-6) 3.29 8.5 -115.5 3 3 2 30 376.282 6 ↓

Analogs

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Popular Name: N-[(1R)-1-(4-iodophenyl)ethyl]-3-morpholino-propan-1-amine N-[(1R)-1-(4-iodophenyl)ethyl]-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) 3.29 5.13 -3.64 1 3 0 24 374.266 6 ↓
Mid Mid (pH 6-8) 3.29 7.39 -37.9 2 3 1 26 375.274 6 ↓
Lo Low (pH 4.5-6) 3.29 8.49 -115.54 3 3 2 30 376.282 6 ↓

Analogs

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Popular Name: 3-morpholino-N-[(1S)-1-(2,3,4-trichlorophenyl)ethyl]propan-1-amine 3-morpholino-N-[(1S)-1-(2,3,4-tr…

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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) 4.09 6.51 -50.33 2 3 1 29 352.713 6 ↓
Hi High (pH 8-9.5) 4.09 5.37 -4.31 1 3 0 24 351.705 6 ↓
Mid Mid (pH 6-8) 4.09 7.63 -40.37 2 3 1 26 352.713 6 ↓

Analogs

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Popular Name: 3-morpholino-N-[(1R)-1-(2,3,4-trichlorophenyl)ethyl]propan-1-amine 3-morpholino-N-[(1R)-1-(2,3,4-tr…

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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) 4.09 6.51 -50.08 2 3 1 29 352.713 6 ↓
Hi High (pH 8-9.5) 4.09 5.51 -4.75 1 3 0 24 351.705 6 ↓
Mid Mid (pH 6-8) 4.09 7.77 -40.84 2 3 1 26 352.713 6 ↓

Analogs

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Popular Name: N-[(1S)-1-(2-fluoro-4-methoxy-phenyl)ethyl]-3-morpholino-propan-1-amine N-[(1S)-1-(2-fluoro-4-methoxy-ph…

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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) 2.35 3.43 -4.78 1 4 0 34 296.386 7 ↓
Mid Mid (pH 6-8) 2.35 5.69 -38.89 2 4 1 35 297.394 7 ↓
Lo Low (pH 4.5-6) 2.35 6.83 -114.96 3 4 2 40 298.402 7 ↓

Analogs

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Popular Name: N-[(1R)-1-(2-fluoro-4-methoxy-phenyl)ethyl]-3-morpholino-propan-1-amine N-[(1R)-1-(2-fluoro-4-methoxy-ph…

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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) 2.35 3.51 -5.19 1 4 0 34 296.386 7 ↓
Mid Mid (pH 6-8) 2.35 5.78 -39.34 2 4 1 35 297.394 7 ↓
Lo Low (pH 4.5-6) 2.35 6.78 -114.51 3 4 2 40 298.402 7 ↓

Analogs

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Popular Name: 3-morpholino-N-[(1R)-1-(m-tolyl)ethyl]propan-1-amine 3-morpholino-N-[(1R)-1-(m-tolyl)…

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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) 2.63 4.69 -3.81 1 3 0 24 262.397 6 ↓
Mid Mid (pH 6-8) 2.63 6.96 -36.83 2 3 1 26 263.405 6 ↓
Lo Low (pH 4.5-6) 2.63 8.07 -109.99 3 3 2 30 264.413 6 ↓

Analogs

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Popular Name: 3-morpholino-N-[(1S)-1-(m-tolyl)ethyl]propan-1-amine 3-morpholino-N-[(1S)-1-(m-tolyl)…

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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) 2.63 4.68 -3.23 1 3 0 24 262.397 6 ↓
Mid Mid (pH 6-8) 2.63 6.95 -36 2 3 1 26 263.405 6 ↓
Lo Low (pH 4.5-6) 2.63 8.05 -110.03 3 3 2 30 264.413 6 ↓

Analogs

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Popular Name: (1S)-N-(3-morpholinopropyl)-1-phenyl-pentan-1-amine (1S)-N-(3-morpholinopropyl)-1-ph…

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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) 2.87 6.42 -3.02 1 3 0 24 290.451 9 ↓
Mid Mid (pH 6-8) 2.87 8.68 -35.76 2 3 1 26 291.459 9 ↓
Lo Low (pH 4.5-6) 2.87 9.7 -109.81 3 3 2 30 292.467 9 ↓

Analogs

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Popular Name: (1R)-N-(3-morpholinopropyl)-1-phenyl-pentan-1-amine (1R)-N-(3-morpholinopropyl)-1-ph…

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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) 2.87 6.46 -3.21 1 3 0 24 290.451 9 ↓
Mid Mid (pH 6-8) 2.87 8.73 -35.94 2 3 1 26 291.459 9 ↓
Lo Low (pH 4.5-6) 2.87 9.71 -109.63 3 3 2 30 292.467 9 ↓

Analogs

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Popular Name: (1S)-1-(3-bromophenyl)-N-(3-morpholinopropyl)propan-1-amine (1S)-1-(3-bromophenyl)-N-(3-morp…

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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) 2.59 5.23 -3.11 1 3 0 24 341.293 7 ↓
Mid Mid (pH 6-8) 2.59 7.51 -37.4 2 3 1 26 342.301 7 ↓
Lo Low (pH 4.5-6) 2.59 8.74 -112.44 3 3 2 30 343.309 7 ↓

Analogs

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Popular Name: (1R)-1-(3-bromophenyl)-N-(3-morpholinopropyl)propan-1-amine (1R)-1-(3-bromophenyl)-N-(3-morp…

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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) 2.59 5.26 -3.82 1 3 0 24 341.293 7 ↓
Mid Mid (pH 6-8) 2.59 7.54 -38.35 2 3 1 26 342.301 7 ↓
Lo Low (pH 4.5-6) 2.59 8.75 -112.24 3 3 2 30 343.309 7 ↓

Analogs

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Popular Name: N-[(1S)-1-(2,4-dichloro-5-fluoro-phenyl)ethyl]-3-morpholino-propan-1-amine N-[(1S)-1-(2,4-dichloro-5-fluoro…

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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) 3.58 6.13 -47.39 2 3 1 29 336.258 6 ↓
Hi High (pH 8-9.5) 3.58 5 -3.31 1 3 0 24 335.25 6 ↓
Mid Mid (pH 6-8) 3.58 7.27 -38.26 2 3 1 26 336.258 6 ↓

Analogs

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Popular Name: N-[(1R)-1-(2,4-dichloro-5-fluoro-phenyl)ethyl]-3-morpholino-propan-1-amine N-[(1R)-1-(2,4-dichloro-5-fluoro…

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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) 3.58 6.13 -47.21 2 3 1 29 336.258 6 ↓
Hi High (pH 8-9.5) 3.58 5.14 -3.78 1 3 0 24 335.25 6 ↓
Mid Mid (pH 6-8) 3.58 7.41 -38.83 2 3 1 26 336.258 6 ↓

Parameters Provided:

ring.id = 16014
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 = 16014 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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