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    • Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
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    Analogs

    517126
    517126
    1574727
    1574727
    3873173
    3873173
    3873175
    3873175
    3881372
    3881372

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    Popular Name: Lycorine hydrochloride Lycorine hydrochloride

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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) 0.54 0.89 -42.24 3 5 1 63 288.323 0 ↓
    Mid Mid (pH 6-8) 0.54 -1.82 -8.16 2 5 0 62 287.315 0 ↓

    Analogs

    14618842
    14618842
    14683238
    14683238
    14683247
    14683247
    14683249
    14683249
    14850343
    14850343

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    Popular Name: BULBOCAPNINE HYDROCHLORIDE BULBOCAPNINE HYDROCHLORIDE

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    DRD1-1-E Dopamine D1 Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 740 0.36 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    DRD1_RAT P18901 Dopamine D1 Receptor, Rat 739 0.36 Binding ≤ 1μM
    DRD1_RAT P18901 Dopamine D1 Receptor, Rat 739 0.36 Binding ≤ 10μM

    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 7.23 -50.25 2 5 1 52 326.372 1 ↓
    Mid Mid (pH 6-8) 3.04 4.88 -9.97 1 5 0 51 325.364 1 ↓

    Analogs

    1711106
    1711106

    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) 1.12 0.1 -10.02 1 5 0 51 237.255 1 ↓

    Analogs

    29230271
    29230271
    29230278
    29230278

    Draw Identity 99% 90% 80% 70%

    Popular Name: (4S)-4-(3,4-dichlorophenyl)-7-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium (4S)-4-(3,4-dichlorophenyl)-7-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) 4.44 1.75 -45.69 1 2 1 13 323.243 2 ↓

    Analogs

    2015819
    2015819

    Draw Identity 99% 90% 80% 70%

    Popular Name: USAN) USAN)

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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) 1.96 1.11 -51.14 1 4 1 33 287.383 4 ↓

    Analogs

    114386
    114386

    Draw Identity 99% 90% 80% 70%

    Popular Name: hydrastinine hydrochloride hydrastinine hydrochloride

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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 2.77 -31.2 1 4 0 46 207.229 0 ↓
    Lo Low (pH 4.5-6) 1.14 2.34 -40.64 2 4 1 43 208.237 0 ↓
    Lo Low (pH 4.5-6) 1.14 -0.51 -7.69 1 4 0 42 207.229 0 ↓

    Analogs

    2038844
    2038844

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    Popular Name: INN) INN)

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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) 4.54 2.71 -48.31 1 3 1 22 346.878 5 ↓

    Analogs

    1565207
    1565207
    19796033
    19796033
    19796035
    19796035
    32233028
    32233028
    32233030
    32233030

    Draw Identity 99% 90% 80% 70%

    Popular Name: [(4S)-2-methyl-4-phenyl-1,2,3,4-tetrahydroisoquinolin-2-ium-8-yl]amine [(4S)-2-methyl-4-phenyl-1,2,3,4-…

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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) 2.55 8.1 -38.73 3 2 1 30 239.342 1 ↓

    Analogs

    403566
    403566

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    Popular Name: Praziquantel Praziquantel

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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) 2.74 8.72 -10.26 0 4 0 41 312.413 1 ↓

    Analogs

    44568
    44568
    1558151
    1558151
    3875392
    3875392
    3875393
    3875393
    5369729
    5369729

    Draw Identity 99% 90% 80% 70%

    Popular Name: (+)-Tetrabenazine (+)-Tetrabenazine

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    VMAT2-1-E Synaptic Vesicular Amine Transporter (cluster #1 Of 2), Eukaryotic Eukaryotes 8 0.49 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    VMAT2_RAT Q01827 Synaptic Vesicular Amine Transporter, Rat 4.47 0.51 Binding ≤ 1μM
    VMAT2_RAT Q01827 Synaptic Vesicular Amine Transporter, Rat 4.47 0.51 Binding ≤ 10μM

    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) 2.86 2.32 -50.38 1 4 1 39 318.437 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Tienocarbine (INN) Tienocarbine (INN)

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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) 3.47 -0.57 -43.63 2 2 1 20 257.382 0 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Bay-p-4495 Bay-p-4495

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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) 3.94 0.32 -45.92 2 2 1 20 289.399 1 ↓

    Analogs

    3637819
    3637819

    Draw Identity 99% 90% 80% 70%

    Popular Name: INN INN

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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 -0.91 -39.1 2 3 1 33 248.346 5 ↓

    Analogs

    33903721
    33903721

    Draw Identity 99% 90% 80% 70%

    Popular Name: Tolquinzole (INN) Tolquinzole (INN)

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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) 3.05 -0.64 -35.98 2 2 1 24 246.374 1 ↓

    Analogs

    2017274
    2017274
    33605587
    33605587
    33605589
    33605589
    38622442
    38622442
    38622445
    38622445

    Draw Identity 99% 90% 80% 70%

    Popular Name: AQ-110 AQ-110

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    ADA1A-3-E Alpha-1a Adrenergic Receptor (cluster #3 Of 3), Eukaryotic Eukaryotes 10000 0.28 Binding ≤ 10μM
    ADA1B-1-E Alpha-1b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 10000 0.28 Binding ≤ 10μM
    ADA1D-1-E Alpha-1d Adrenergic Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 10000 0.28 Binding ≤ 10μM
    ADA2A-3-E Alpha-2a Adrenergic Receptor (cluster #3 Of 4), Eukaryotic Eukaryotes 10000 0.28 Binding ≤ 10μM
    ADA2B-1-E Alpha-2b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 10000 0.28 Binding ≤ 10μM
    ADA2C-3-E Alpha-2c Adrenergic Receptor (cluster #3 Of 4), Eukaryotic Eukaryotes 10000 0.28 Binding ≤ 10μM
    ADRB1-1-E Beta-1 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 100 0.39 Binding ≤ 10μM
    ADRB2-1-E Beta-2 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 100 0.39 Binding ≤ 10μM
    ADRB3-1-E Beta-3 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 100 0.39 Binding ≤ 10μM
    DRD1-1-E Dopamine D1 Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 5000 0.30 Binding ≤ 10μM
    DRD3-1-E Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 5000 0.30 Binding ≤ 10μM
    DRD4-2-E Dopamine D4 Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 5000 0.30 Binding ≤ 10μM
    DRD5-1-E Dopamine D5 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 5000 0.30 Binding ≤ 10μM
    ADRB1-1-E Beta-1 Adrenergic Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 6 0.46 Functional ≤ 10μM
    ADRB2-1-E Beta-2 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 6 0.46 Functional ≤ 10μM
    ADRB3-1-E Beta-3 Adrenergic Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 2 0.49 Functional ≤ 10μM
    DRD2-2-E Dopamine D2 Receptor (cluster #2 Of 24), Eukaryotic Eukaryotes 5000 0.30 Binding ≤ 10μM
    Z50587-4-O Homo Sapiens (cluster #4 Of 9), Other Other 710 0.34 Functional ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    ADRB1_RAT P18090 Beta-1 Adrenergic Receptor, Rat 100 0.39 Binding ≤ 1μM
    ADRB1_HUMAN P08588 Beta-1 Adrenergic Receptor, Human 31 0.42 Binding ≤ 1μM
    ADRB2_HUMAN P07550 Beta-2 Adrenergic Receptor, Human 31 0.42 Binding ≤ 1μM
    ADRB2_CANFA P54833 Beta-2 Adrenergic Receptor, Canine 100 0.39 Binding ≤ 1μM
    ADRB3_RAT P26255 Beta-3 Adrenergic Receptor, Rat 100 0.39 Binding ≤ 1μM
    ADRB3_HUMAN P13945 Beta-3 Adrenergic Receptor, Human 31 0.42 Binding ≤ 1μM
    ADA1A_RAT P43140 Alpha-1a Adrenergic Receptor, Rat 10000 0.28 Binding ≤ 10μM
    ADA1B_RAT P15823 Alpha-1b Adrenergic Receptor, Rat 10000 0.28 Binding ≤ 10μM
    ADA1D_RAT P23944 Alpha-1d Adrenergic Receptor, Rat 10000 0.28 Binding ≤ 10μM
    ADA2A_RAT P22909 Alpha-2a Adrenergic Receptor, Rat 10000 0.28 Binding ≤ 10μM
    ADA2B_RAT P19328 Alpha-2b Adrenergic Receptor, Rat 10000 0.28 Binding ≤ 10μM
    ADA2C_RAT P22086 Alpha-2c Adrenergic Receptor, Rat 10000 0.28 Binding ≤ 10μM
    ADRB1_RAT P18090 Beta-1 Adrenergic Receptor, Rat 100 0.39 Binding ≤ 10μM
    ADRB1_HUMAN P08588 Beta-1 Adrenergic Receptor, Human 31 0.42 Binding ≤ 10μM
    ADRB2_CANFA P54833 Beta-2 Adrenergic Receptor, Canine 100 0.39 Binding ≤ 10μM
    ADRB2_HUMAN P07550 Beta-2 Adrenergic Receptor, Human 31 0.42 Binding ≤ 10μM
    ADRB3_HUMAN P13945 Beta-3 Adrenergic Receptor, Human 31 0.42 Binding ≤ 10μM
    ADRB3_RAT P26255 Beta-3 Adrenergic Receptor, Rat 100 0.39 Binding ≤ 10μM
    DRD1_RAT P18901 Dopamine D1 Receptor, Rat 5000 0.30 Binding ≤ 10μM
    DRD2_RAT P61169 Dopamine D2 Receptor, Rat 5000 0.30 Binding ≤ 10μM
    DRD3_RAT P19020 Dopamine D3 Receptor, Rat 5000 0.30 Binding ≤ 10μM
    DRD4_RAT P30729 Dopamine D4 Receptor, Rat 5000 0.30 Binding ≤ 10μM
    DRD5_RAT P25115 Dopamine D5 Receptor, Rat 5000 0.30 Binding ≤ 10μM
    ADRB1_HUMAN P08588 Beta-1 Adrenergic Receptor, Human 14 0.44 Functional ≤ 10μM
    ADRB2_HUMAN P07550 Beta-2 Adrenergic Receptor, Human 3.5 0.47 Functional ≤ 10μM
    ADRB3_HUMAN P13945 Beta-3 Adrenergic Receptor, Human 1.7 0.49 Functional ≤ 10μM
    Z50587 Z50587 Homo Sapiens 550 0.35 Functional ≤ 10μM

    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 -2.75 -54.23 4 6 1 84 346.403 5 ↓

    Analogs

    1854204
    1854204

    Draw Identity 99% 90% 80% 70%

    Popular Name: adol- adol-

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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) 2.80 0.52 -43.86 3 4 1 48 327.448 5 ↓

    Analogs

    838
    838
    2019966
    2019966
    4097922
    4097922
    4214628
    4214628
    4214631
    4214631

    Draw Identity 99% 90% 80% 70%

    Popular Name: ethylBLAHol ethylBLAHol

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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 -2.31 -36.82 2 3 1 29 297.422 1 ↓

    Analogs

    2019966
    2019966
    4097922
    4097922
    4214628
    4214628
    4214631
    4214631
    5651350
    5651350

    Draw Identity 99% 90% 80% 70%

    Popular Name: BLAHol BLAHol

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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) 2.67 -2.71 -40.91 2 3 1 29 269.368 0 ↓

    Analogs

    4214637
    4214637

    Draw Identity 99% 90% 80% 70%

    Popular Name: (ethylBLAHyl)methanol (ethylBLAHyl)methanol

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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) 3.07 -1.39 -37.63 3 3 1 40 285.411 2 ↓

    Analogs

    3881708
    3881708
    3947438
    3947438
    3947439
    3947439
    3947440
    3947440
    5223909
    5223909

    Draw Identity 99% 90% 80% 70%

    Popular Name: hydroxyBLAHcarboxylic hydroxyBLAHcarboxylic

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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) 2.60 7.55 -68.7 3 5 0 81 340.423 1 ↓

    Analogs

    56583
    56583
    56584
    56584
    896041
    896041
    4724964
    4724964
    4724966
    4724966

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-(4-hydroxybenzyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol hydrochloride 1-(4-hydroxybenzyl)-1,2,3,4-tetr…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    DRD4-2-E Dopamine D4 Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 3100 0.39 Binding ≤ 10μM
    DRD2-2-E Dopamine D2 Receptor (cluster #2 Of 24), Eukaryotic Eukaryotes 3900 0.38 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 3900 0.38 Binding ≤ 10μM
    DRD4_HUMAN P21917 Dopamine D4 Receptor, Human 3100 0.39 Binding ≤ 10μM

    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) 2.00 -5.49 -48.74 5 4 1 77 272.324 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(4-fluorobenzoyl)amino]-N-isopropyl-benzamide 2-(3,4-dihydro-1H-isoquinolin-2-…

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    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 4.28 11.21 -16.56 2 5 0 61 431.511 5 ↓

    Analogs

    35706679
    35706679

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-isopropyl-5-(p-anisoylamino)benzamide 2-(3,4-dihydro-1H-isoquinolin-2-…

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    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 4.17 11.45 -14.41 2 6 0 71 443.547 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 5-[(2-chlorobenzoyl)amino]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-isopropyl-benzamide 5-[(2-chlorobenzoyl)amino]-2-(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) 4.75 11.65 -18.33 2 5 0 61 447.966 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 5-[(4-chlorobenzoyl)amino]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-isopropyl-benzamide 5-[(4-chlorobenzoyl)amino]-2-(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) 4.79 -1.28 -13.79 2 5 0 61 447.966 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(isobutyrylamino)-N-isopropyl-benzamide 2-(3,4-dihydro-1H-isoquinolin-2-…

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    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 3.53 -1.05 -14.26 2 5 0 61 379.504 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-isopropyl-5-[(3-nitrobenzoyl)amino]benzamide 2-(3,4-dihydro-1H-isoquinolin-2-…

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    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 4.05 11.8 -25.52 2 8 0 107 458.518 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-isopropyl-5-(p-toluoylamino)benzamide 2-(3,4-dihydro-1H-isoquinolin-2-…

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    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 4.57 -0.81 -13.99 2 5 0 61 427.548 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 5-acetamido-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-isopropyl-benzamide 5-acetamido-2-(3,4-dihydro-1H-is…

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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 -1.5 -15 2 5 0 61 351.45 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 5-(cyclopropanecarbonylamino)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-isopropyl-benzamide 5-(cyclopropanecarbonylamino)-2-…

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    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 3.27 -1.75 -14.39 2 5 0 61 377.488 5 ↓

    Analogs

    4418511
    4418511
    735193
    735193
    735204
    735204

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(isopropylcarbamoyl)phenyl]thiophene-2-carboxamide N-[4-(3,4-dihydro-1H-isoquinolin…

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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) 4.01 -2.12 -13.88 2 5 0 61 419.55 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(3,3-dimethylbutanoylamino)-N-isopropyl-benzamide 2-(3,4-dihydro-1H-isoquinolin-2-…

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    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 4.38 -0.53 -13.45 2 5 0 61 407.558 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-isopropyl-5-(o-toluoylamino)benzamide 2-(3,4-dihydro-1H-isoquinolin-2-…

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    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 4.52 -0.88 -14.07 2 5 0 61 427.548 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(3,5-dimethoxybenzoyl)amino]-N-isopropyl-benzamide 2-(3,4-dihydro-1H-isoquinolin-2-…

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    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 4.16 9.79 -17.38 2 7 0 80 473.573 7 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(3-fluorobenzoyl)amino]-N-isopropyl-benzamide 2-(3,4-dihydro-1H-isoquinolin-2-…

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    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 4.26 12.21 -16.24 2 5 0 61 431.511 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 5-[(3-bromobenzoyl)amino]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-isopropyl-benzamide 5-[(3-bromobenzoyl)amino]-2-(3,4…

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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) 4.90 11.77 -14.53 2 5 0 61 492.417 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 5-(cyclopentanecarbonylamino)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-isopropyl-benzamide 5-(cyclopentanecarbonylamino)-2-…

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    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 4.19 -1.6 -14.46 2 5 0 61 405.542 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 5-[(4-bromobenzoyl)amino]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-isopropyl-benzamide 5-[(4-bromobenzoyl)amino]-2-(3,4…

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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) 4.93 11.77 -16.02 2 5 0 61 492.417 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(isopropylcarbamoyl)phenyl]-piperonylamide N-[4-(3,4-dihydro-1H-isoquinolin…

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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) 4.01 9.81 -20.17 2 7 0 80 457.53 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(isopropylcarbamoyl)phenyl]-4-methyl-3-nitro-benzamide N-[4-(3,4-dihydro-1H-isoquinolin…

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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) 4.45 -0.42 -21.65 2 8 0 107 472.545 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-isopropyl-5-(m-anisoylamino)benzamide 2-(3,4-dihydro-1H-isoquinolin-2-…

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    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 4.15 10.45 -19.53 2 6 0 71 443.547 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(4-ethylbenzoyl)amino]-N-isopropyl-benzamide 2-(3,4-dihydro-1H-isoquinolin-2-…

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    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 5.03 12.59 -15.83 2 5 0 61 441.575 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 5-[(2-benzoxyacetyl)amino]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-isopropyl-benzamide 5-[(2-benzoxyacetyl)amino]-2-(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) 3.98 12.1 -23.5 2 6 0 71 457.574 8 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 5-[(2-bromobenzoyl)amino]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-isopropyl-benzamide 5-[(2-bromobenzoyl)amino]-2-(3,4…

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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) 4.88 11.76 -17.9 2 5 0 61 492.417 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-isopropyl-5-(o-anisoylamino)benzamide 2-(3,4-dihydro-1H-isoquinolin-2-…

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    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 4.67 11.61 -21.53 2 6 0 71 443.547 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 5-[(3-chlorobenzoyl)amino]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-isopropyl-benzamide 5-[(3-chlorobenzoyl)amino]-2-(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) 4.77 11.67 -14.64 2 5 0 61 447.966 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-isopropyl-5-[(2-methoxyacetyl)amino]benzamide 2-(3,4-dihydro-1H-isoquinolin-2-…

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    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 2.39 -1.62 -17.7 2 6 0 70 381.476 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(2,6-dimethoxybenzoyl)amino]-N-isopropyl-benzamide 2-(3,4-dihydro-1H-isoquinolin-2-…

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    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 4.13 -1.26 -18.14 2 7 0 79 473.573 7 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(piperidine-1-carbonyl)phenyl]propionamide N-[4-(3,4-dihydro-1H-isoquinolin…

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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 -2.18 -13.79 1 5 0 52 391.515 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(piperidine-1-carbonyl)phenyl]benzamide N-[4-(3,4-dihydro-1H-isoquinolin…

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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) 4.12 12.11 -20.22 1 5 0 53 439.559 4 ↓

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