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    • Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
    UCSF
    ZINC Item Suppliers, Protomers, & Similar Substances

    Analogs

    188861
    188861
    188864
    188864
    213041
    213041
    213046
    213046
    281724
    281724

    Draw Identity 99% 90% 80% 70%

    Popular Name: 8-Methyl-2,3,3a,4,5,6-hexahydro-1H-pyrazino[3,2,1-jk]carbazole hydrochloride 8-Methyl-2,3,3a,4,5,6-hexahydro-…

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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) 3.25 7.9 -47.49 2 2 1 22 227.331 0 ↓
    Hi High (pH 8-9.5) 3.25 6.64 -6.53 1 2 0 17 226.323 0 ↓

    Analogs

    19913952
    19913952
    33933178
    33933178

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-furyl-[4-[(2S)-2-hydroxy-3-(methylBLAHyl)propyl]piperazin-1-yl]methanone 2-furyl-[4-[(2S)-2-hydroxy-3-(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) 3.06 9.8 -52.38 2 7 1 66 463.602 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (3R)-3-(benzylBLAHyl)quinuclidin-3-ol (3R)-3-(benzylBLAHyl)quinuclidin…

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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) 4.51 11.06 -41.53 2 4 1 33 428.6 3 ↓

    Analogs

    4168809
    4168809
    9334963
    9334963
    9353293
    9353293
    105632
    105632
    105636
    105636

    Draw Identity 99% 90% 80% 70%


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    Popular Name:

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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) 5.75 -0.22 -10.11 0 3 0 25 388.555 1 ↓

    Analogs

    9334963
    9334963
    9353293
    9353293
    4168806
    4168806
    105632
    105632

    Draw Identity 99% 90% 80% 70%


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    Popular Name:

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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) 5.75 -0.16 -10.15 0 3 0 25 388.555 1 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-benzyl-8-bromo-2,3,3a,4,5,6-hexahydro-1H-pyrazino[3,2,1-jk]carbazole 3-benzyl-8-bromo-2,3,3a,4,5,6-he…

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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) 5.26 11.42 -5.58 0 2 0 8 381.317 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-benzyl-8-bromo-2,3,3a,4,5,6-hexahydro-1H-pyrazino[3,2,1-jk]carbazole 3-benzyl-8-bromo-2,3,3a,4,5,6-he…

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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) 5.26 11.42 -5.57 0 2 0 8 381.317 2 ↓

    Analogs

    12436724
    12436724

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2R)-1-(methylBLAHyl)-3-pyrrolidin-1-yl-propan-2-ol (2R)-1-(methylBLAHyl)-3-pyrrolid…

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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 8.62 -42.93 2 4 1 33 354.518 4 ↓

    Analogs

    12436724
    12436724

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2R)-1-(methylBLAHyl)-3-pyrrolidin-1-yl-propan-2-ol (2R)-1-(methylBLAHyl)-3-pyrrolid…

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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 8.97 -42.74 2 4 1 33 354.518 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%


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    Popular Name:

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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) 4.29 9.95 -44.5 2 4 1 33 382.572 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%


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    Popular Name:

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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) 4.29 10.28 -44.45 2 4 1 33 382.572 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 8-methyl-3-(1-phenylethyl)-2,3,3a,4,5,6-hexahydro-1H-pyrazino[3,2,1-jk]carbazole 8-methyl-3-(1-phenylethyl)-2,3,3…

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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) 5.45 11.26 -6.27 0 2 0 8 330.475 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 8-methyl-3-(1-phenylethyl)-2,3,3a,4,5,6-hexahydro-1H-pyrazino[3,2,1-jk]carbazole 8-methyl-3-(1-phenylethyl)-2,3,3…

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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) 5.45 12.28 -5.6 0 2 0 8 330.475 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-(8-methyl-1,2,3a,4,5,6-hexahydro-3H-pyrazino[3,2,1-jk]carbazol-3-yl)acetone 1-(8-methyl-1,2,3a,4,5,6-hexahyd…

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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 8.69 -10.31 0 3 0 25 282.387 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-(8-methyl-1,2,3a,4,5,6-hexahydro-3H-pyrazino[3,2,1-jk]carbazol-3-yl)acetone 1-(8-methyl-1,2,3a,4,5,6-hexahyd…

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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 8.69 -10.29 0 3 0 25 282.387 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-benzyl-8-(1-cyclopenten-1-yl)-2,3,3a,4,5,6-hexahydro-1H-pyrazino[3,2,1-jk]carbazole 3-benzyl-8-(1-cyclopenten-1-yl)-…

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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) 5.35 14.12 -6.24 0 2 0 8 368.524 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-benzyl-8-(1-cyclopenten-1-yl)-2,3,3a,4,5,6-hexahydro-1H-pyrazino[3,2,1-jk]carbazole 3-benzyl-8-(1-cyclopenten-1-yl)-…

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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) 5.35 14.12 -6.22 0 2 0 8 368.524 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: benzylBLAH benzylBLAH

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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) 4.47 10.8 -6.26 0 2 0 8 302.421 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: benzylBLAH benzylBLAH

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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) 4.47 10.8 -6.26 0 2 0 8 302.421 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-(isopropylBLAHyl)acetamide 2-(isopropylBLAHyl)acetamide

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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 6.06 -11.76 2 4 0 51 311.429 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-(isopropylBLAHyl)acetamide 2-(isopropylBLAHyl)acetamide

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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 6.06 -11.77 2 4 0 51 311.429 3 ↓

    Parameters Provided:

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filter.purchasability = annotated
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    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 = 422 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

    Permalink

    //zinc12.docking.org/results/combination?ring.id=422&filter.purchasability=annotated

    Embed Link to Results

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