ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

36216084

Analogs

36216086
27878700

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(4aS,9bR)-2-phenethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]propan-1-one 1-[(4aS,9bR)-2-phenethyl-3,4,4a,…

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
OPRD-1-E	Delta Opioid Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	889	0.34	Binding ≤ 10μM
OPRK-1-E	Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic	Eukaryotes	889	0.34	Binding ≤ 10μM
OPRM-1-E	Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	889	0.34	Binding ≤ 10μM
SGMR1-1-E	Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic	Eukaryotes	889	0.34	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
OPRD_RAT	P33533	Delta Opioid Receptor, Rat	721	0.34	Binding ≤ 1μM
OPRK_RAT	P34975	Kappa Opioid Receptor, Rat	721	0.34	Binding ≤ 1μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	721	0.34	Binding ≤ 1μM
SGMR1_RAT	Q9R0C9	Sigma Opioid Receptor, Rat	721	0.34	Binding ≤ 1μM
OPRD_RAT	P33533	Delta Opioid Receptor, Rat	721	0.34	Binding ≤ 10μM
OPRK_RAT	P34975	Kappa Opioid Receptor, Rat	721	0.34	Binding ≤ 10μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	721	0.34	Binding ≤ 10μM
SGMR1_RAT	Q9R0C9	Sigma Opioid Receptor, Rat	721	0.34	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.31	12.67	-42.02	1	3	1	25	335.471	4	↓ MOL2 SDF SMILES Flexibase

36216086

Analogs

36216084

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(4aR,9bR)-2-phenethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]propan-1-one 1-[(4aR,9bR)-2-phenethyl-3,4,4a,…

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
OPRD-1-E	Delta Opioid Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	889	0.34	Binding ≤ 10μM
OPRK-1-E	Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic	Eukaryotes	889	0.34	Binding ≤ 10μM
OPRM-1-E	Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	889	0.34	Binding ≤ 10μM
SGMR1-1-E	Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic	Eukaryotes	889	0.34	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
OPRD_RAT	P33533	Delta Opioid Receptor, Rat	721	0.34	Binding ≤ 1μM
OPRK_RAT	P34975	Kappa Opioid Receptor, Rat	721	0.34	Binding ≤ 1μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	721	0.34	Binding ≤ 1μM
SGMR1_RAT	Q9R0C9	Sigma Opioid Receptor, Rat	721	0.34	Binding ≤ 1μM
OPRD_RAT	P33533	Delta Opioid Receptor, Rat	721	0.34	Binding ≤ 10μM
OPRK_RAT	P34975	Kappa Opioid Receptor, Rat	721	0.34	Binding ≤ 10μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	721	0.34	Binding ≤ 10μM
SGMR1_RAT	Q9R0C9	Sigma Opioid Receptor, Rat	721	0.34	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.31	12.75	-46	1	3	1	25	335.471	4	↓ MOL2 SDF SMILES Flexibase

36542298

Analogs

36542299
39242233
39242234
39242235
36448160

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS,9bS)-2,7-dimethyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole (4aS,9bS)-2,7-dimethyl-1,3,4,4a,…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.15	6.39	-38.4	2	2	1	16	203.309	0	↓ MOL2 SDF SMILES Flexibase

36542299

Analogs

39242233
39242234
39242235
36448160
36542298

Draw Identity 99% 90% 80% 70%

Popular Name: (4aR,9bS)-2,7-dimethyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole (4aR,9bS)-2,7-dimethyl-1,3,4,4a,…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.15	6.17	-37.61	2	2	1	16	203.309	0	↓ MOL2 SDF SMILES Flexibase

13128452

Analogs

9257119
9257121

Draw Identity 99% 90% 80% 70%

Popular Name: N-[3-[[(4aR,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]sulfonyl]-4-methoxy-ph N-[3-[[(4aR,9bS)-2,8-dimethyl-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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.51	7.97	-49.82	2	7	1	80	430.55	4	↓ MOL2 SDF SMILES Flexibase

68868816

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS,9bS)-5-(2-ethoxyethylsulfonyl)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole (4aS,9bS)-5-(2-ethoxyethylsulfon…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.13	6.9	-47.74	1	5	1	51	339.481	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.13	4.6	-9.19	0	5	0	50	338.473	5	↓ MOL2 SDF SMILES Flexibase

68868827

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS,9bR)-5-(2-ethoxyethylsulfonyl)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole (4aS,9bR)-5-(2-ethoxyethylsulfon…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.13	6.67	-50.09	1	5	1	51	339.481	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.13	4.25	-8.28	0	5	0	50	338.473	5	↓ MOL2 SDF SMILES Flexibase

57526604

Analogs

4007041

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS,9bS)-2,8-dimethyl-N-(p-tolyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carboxamide (4aS,9bS)-2,8-dimethyl-N-(p-toly…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.19	11.7	-43.69	2	4	1	37	336.459	1	↓ MOL2 SDF SMILES Flexibase

57526609

Analogs

4007041

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS,9bR)-2,8-dimethyl-N-(p-tolyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carboxamide (4aS,9bR)-2,8-dimethyl-N-(p-toly…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.19	11.24	-45.63	2	4	1	37	336.459	1	↓ MOL2 SDF SMILES Flexibase

57526612

Analogs

4007041

Draw Identity 99% 90% 80% 70%

Popular Name: (4aR,9bS)-2,8-dimethyl-N-(p-tolyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carboxamide (4aR,9bS)-2,8-dimethyl-N-(p-toly…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.19	11.5	-44.86	2	4	1	37	336.459	1	↓ MOL2 SDF SMILES Flexibase

57526613

Analogs

4007041

Draw Identity 99% 90% 80% 70%

Popular Name: (4aR,9bR)-2,8-dimethyl-N-(p-tolyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carboxamide (4aR,9bR)-2,8-dimethyl-N-(p-toly…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.19	11.66	-43.67	2	4	1	37	336.459	1	↓ MOL2 SDF SMILES Flexibase

57526615

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS,9bR)-2,8-dimethyl-N-(1-naphthyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carboxamide (4aS,9bR)-2,8-dimethyl-N-(1-naph…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.90	13.09	-55.42	2	4	1	37	372.492	1	↓ MOL2 SDF SMILES Flexibase

57526617

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS,9bS)-2,8-dimethyl-N-(1-naphthyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carboxamide (4aS,9bS)-2,8-dimethyl-N-(1-naph…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.90	13.41	-44.89	2	4	1	37	372.492	1	↓ MOL2 SDF SMILES Flexibase

58543972

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS,9bR)-2,8-dimethyl-N-(5-methylisoxazol-3-yl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carbo (4aS,9bR)-2,8-dimethyl-N-(5-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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.57	9.49	-52.79	2	6	1	63	327.408	1	↓ MOL2 SDF SMILES Flexibase

58543973

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS,9bS)-2,8-dimethyl-N-(5-methylisoxazol-3-yl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carbo (4aS,9bS)-2,8-dimethyl-N-(5-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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.57	9.79	-47.62	2	6	1	63	327.408	1	↓ MOL2 SDF SMILES Flexibase

58543975

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS,9bR)-2,8-dimethyl-N-(3-pyridyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carboxamide (4aS,9bR)-2,8-dimethyl-N-(3-pyri…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.67	8.87	-57.79	2	5	1	50	323.42	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.67	9.39	-97.4	3	5	2	51	324.428	1	↓ MOL2 SDF SMILES Flexibase

58543977

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS,9bS)-2,8-dimethyl-N-(3-pyridyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carboxamide (4aS,9bS)-2,8-dimethyl-N-(3-pyri…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.67	9.17	-45.93	2	5	1	50	323.42	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.67	9.7	-82.73	3	5	2	51	324.428	1	↓ MOL2 SDF SMILES Flexibase

60321813

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS,9bR)-N-(3-acetylphenyl)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carboxamide (4aS,9bR)-N-(3-acetylphenyl)-2,8…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.62	11.09	-54.58	2	5	1	54	364.469	2	↓ MOL2 SDF SMILES Flexibase

60321815

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS,9bS)-N-(3-acetylphenyl)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carboxamide (4aS,9bS)-N-(3-acetylphenyl)-2,8…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.62	11.4	-47.6	2	5	1	54	364.469	2	↓ MOL2 SDF SMILES Flexibase

2793169

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(4aS,9bR)-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-yl]-[1-(difluoromethyl)pyr [(4aS,9bR)-2,8-dimethyl-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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.67	2.7	-50.25	1	5	1	42	347.389	2	↓ MOL2 SDF SMILES Flexibase

4167069

Analogs

12470301
33734558
3209692

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(dimethylBLAHyl)-2-(4-morpholinosulfonylphenoxy)-ethanone 1-(dimethylBLAHyl)-2-(4-morpholi…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.56	9.43	-52.79	1	8	1	81	486.614	5	↓ MOL2 SDF SMILES Flexibase

4168055

Analogs

4558243

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[5-(dimethylBLAHyl)carbonylpentyl]isoindoline-1,3-dione 2-[5-(dimethylBLAHyl)carbonylpen…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.81	1.52	-46.36	1	6	1	63	446.571	6	↓ MOL2 SDF SMILES Flexibase

69562431

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(4aS,9bR)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-imidazo[1,2-a]pyridin-6-yl- [(4aS,9bR)-2,8-dimethyl-3,4,4a,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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.75	11.44	-45.87	1	5	1	42	347.442	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.75	11.94	-78.62	2	5	2	43	348.45	1	↓ MOL2 SDF SMILES Flexibase

69562434

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(4aS,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-imidazo[1,2-a]pyridin-6-yl- [(4aS,9bS)-2,8-dimethyl-3,4,4a,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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.75	11.59	-48.6	1	5	1	42	347.442	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.75	12.08	-79.83	2	5	2	43	348.45	1	↓ MOL2 SDF SMILES Flexibase

55101860

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS,9bR)-N-(4-methoxyphenyl)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carboxamide (4aS,9bR)-N-(4-methoxyphenyl)-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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.80	9.97	-56	2	5	1	46	352.458	2	↓ MOL2 SDF SMILES Flexibase

55101861

Analogs

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Popular Name: (4aS,9bS)-N-(4-methoxyphenyl)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carboxamide (4aS,9bS)-N-(4-methoxyphenyl)-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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.80	10.28	-44.82	2	5	1	46	352.458	2	↓ MOL2 SDF SMILES Flexibase

65547727

Analogs

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Popular Name: (4aS,9bR)-N-(cyclopentylmethyl)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carboxami (4aS,9bR)-N-(cyclopentylmethyl)-…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.83	10.54	-53.92	2	4	1	37	328.48	2	↓ MOL2 SDF SMILES Flexibase

65547729

Analogs

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Popular Name: (4aS,9bS)-N-(cyclopentylmethyl)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carboxami (4aS,9bS)-N-(cyclopentylmethyl)-…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.83	10.83	-42.02	2	4	1	37	328.48	2	↓ MOL2 SDF SMILES Flexibase

66136545

Analogs

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Popular Name: 2-[(3S,4S,4aS,9bS)-4-methyl-2,5-bis(p-tolylsulfonyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-3-yl 2-[(3S,4S,4aS,9bS)-4-methyl-2,5-…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	6.57	15.74	-19.57	0	7	0	92	614.789	7	↓ MOL2 SDF SMILES Flexibase

67475057

Analogs

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Popular Name: (4aS,9bR)-N-[6-(2-methoxyethoxy)-3-pyridyl]-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole (4aS,9bR)-N-[6-(2-methoxyethoxy)…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.96	7.74	-43.44	2	7	1	68	397.499	5	↓ MOL2 SDF SMILES Flexibase

67475058

Analogs

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Popular Name: (4aS,9bS)-N-[6-(2-methoxyethoxy)-3-pyridyl]-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole (4aS,9bS)-N-[6-(2-methoxyethoxy)…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.96	7.85	-47.3	2	7	1	68	397.499	5	↓ MOL2 SDF SMILES Flexibase

37190294

Analogs

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Popular Name: [(4aS,9bR)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-[(3R)-chroman-3-yl]methanon [(4aS,9bR)-2,8-dimethyl-3,4,4a,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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.76	11.37	-52.36	1	4	1	34	363.481	1	↓ MOL2 SDF SMILES Flexibase

37190296

Analogs

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Popular Name: [(4aS,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-[(3R)-chroman-3-yl]methanon [(4aS,9bS)-2,8-dimethyl-3,4,4a,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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.76	11.48	-43.88	1	4	1	34	363.481	1	↓ MOL2 SDF SMILES Flexibase

37208953

Analogs

15514507

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Popular Name: 1-[(4aS,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-2-(4-fluorophenyl)ethanon 1-[(4aS,9bS)-2,8-dimethyl-3,4,4a…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.69	12.08	-44.1	1	3	1	25	339.434	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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Structural Results Found: (before additional filtering)

SQL Query Was

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