ZINC 12

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)	3.64	11.24	-44.54	1	6	1	50	457.664	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.64	8.84	-12.61	0	6	0	49	456.656	10	↓ MOL2 SDF SMILES Flexibase

11783655

Analogs

11979885
11979891
12021045
12021051

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Popular Name: N-[(1S)-1-(2-furyl)ethyl]-9-methoxy-N-methyl-3-(2-methylbenzoyl)-7-oxo-1,2,4,5-tetrahydropyrido[1,2- N-[(1S)-1-(2-furyl)ethyl]-9-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)	2.04	1.84	-16.58	0	8	0	85	463.534	5	↓ MOL2 SDF SMILES Flexibase

11783644

Analogs

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Popular Name: N-[1-[2-[4-(2-fluorophenoxy)-1-piperidyl]-2-oxo-ethyl]pyrazol-4-yl]-1,3-benzodioxole-5-carboxamide N-[1-[2-[4-(2-fluorophenoxy)-1-p…

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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)	1.90	-0.47	-31.69	1	9	0	95	466.469	6	↓ MOL2 SDF SMILES Flexibase

11788949

Analogs

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Popular Name: N-[(7-methoxy-2-pyrrolidin-1-yl-3-quinolyl)methyl]-2-methyl-N-[[(2R)-tetrahydrofuran-2-yl]methyl]pro N-[(7-methoxy-2-pyrrolidin-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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.37	-0.54	-33.96	1	6	1	56	412.554	7	↓ MOL2 SDF SMILES Flexibase

12041183

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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.95	1.27	-60.47	2	8	1	91	497.019	11	↓ MOL2 SDF SMILES Flexibase

11783761

Analogs

12157833
12157840
12247603
12247604

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Popular Name: (5S)-5-[1-(2-cyclopentylacetyl)-4-piperidyl]-5-(3-pyridyl)-3-(3-thienylmethyl)imidazolidine-2,4-dion (5S)-5-[1-(2-cyclopentylacetyl)-…

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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)	2.76	-1.7	-14.54	1	7	0	83	466.607	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.76	-1.59	-56.56	2	7	1	84	467.615	6	↓ MOL2 SDF SMILES Flexibase

11783660

Analogs

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Popular Name: 3-(2,3-difluorobenzoyl)-9-methoxy-7-oxo-N-(3-thienylmethyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diaz 3-(2,3-difluorobenzoyl)-9-methox…

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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)	1.87	-0.93	-21.84	1	7	0	81	473.501	5	↓ MOL2 SDF SMILES Flexibase

20448643

Analogs

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Popular Name: N-[2-[7-[(4-pyrrolidin-1-ylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,5-d][1,4]diazepin-3-y N-[2-[7-[(4-pyrrolidin-1-ylpheny…

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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)	1.59	7.34	-25.72	1	8	0	79	434.544	7	↓ MOL2 SDF SMILES Flexibase

11783672

Analogs

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Popular Name: 1-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]-5-cyclopropyl-N-[(4-methoxyphenyl)methyl]pyrazole-4-carbo 1-[4-(1,3-benzodioxol-5-yl)pyrim…

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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)	3.21	-0.68	-20.83	1	9	0	100	469.501	7	↓ MOL2 SDF SMILES Flexibase

20449515

Analogs

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Popular Name: 7-chloro-2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-N-[[(2S)-tetrahydrofuran-2-yl]methyl]quinazoli 7-chloro-2-[[4-(4-fluorophenyl)p…

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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)	4.21	8.16	-9.79	1	6	0	54	455.965	6	↓ MOL2 SDF SMILES Flexibase

14885902

Analogs

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Popular Name: 1-[(3R)-1-[(5R)-3-[(4-fluorophenyl)methyl]4,5-dihydroisoxazole-5-carbonyl]-3-piperidyl]-3-methyl-but 1-[(3R)-1-[(5R)-3-[(4-fluorophen…

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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)	3.24	11.52	-24.62	0	5	0	59	374.456	6	↓ MOL2 SDF SMILES Flexibase

14885896

Analogs

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Popular Name: 1-[(3R)-1-[(5S)-3-[(4-fluorophenyl)methyl]4,5-dihydroisoxazole-5-carbonyl]-3-piperidyl]-3-methyl-but 1-[(3R)-1-[(5S)-3-[(4-fluorophen…

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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)	3.24	11.51	-23.25	0	5	0	59	374.456	6	↓ MOL2 SDF SMILES Flexibase

20118293

Analogs

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Popular Name: N-[2-(3-bromophenoxy)ethyl]ethane-1,2-diamine N-[2-(3-bromophenoxy)ethyl]ethan…

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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)	1.02	1.46	-44.05	4	3	1	49	260.155	6	↓ MOL2 SDF SMILES Flexibase

12099477

Analogs

12099476

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Popular Name: N-[(2,5-dimethoxyphenyl)methyl]-3-[(2S)-2-[(4-fluorophenyl)methyl]-5-oxo-pyrrolidin-2-yl]propanamide N-[(2,5-dimethoxyphenyl)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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.93	-0.68	-18.44	2	6	0	77	414.477	9	↓ MOL2 SDF SMILES Flexibase

12041281

Analogs

12041286

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Popular Name: 2-phenoxy-N-[(1R)-1-[7-[(3,4,5-trimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,5-d][1, 2-phenoxy-N-[(1R)-1-[7-[(3,4,5-t…

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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)	1.89	0.89	-71.59	2	10	1	101	496.588	10	↓ MOL2 SDF SMILES Flexibase

12041673

Analogs

12041677

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Popular Name: N-[[(2S)-8-[(4-isobutylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-2-methyl-pyrazole-3-ca N-[[(2S)-8-[(4-isobutylphenyl)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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.38	-0.49	-46.04	2	6	1	61	425.597	7	↓ MOL2 SDF SMILES Flexibase

20449550

Analogs

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Popular Name: N-[2-[7-[(2-phenylthiazol-5-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,5-d][1,4]diazepin-3-yl]e N-[2-[7-[(2-phenylthiazol-5-yl)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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.80	10.07	-24.51	1	7	0	76	464.639	7	↓ MOL2 SDF SMILES Flexibase

11784434

Analogs

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Popular Name: N-methyl-N-[(1R)-1-[1-(4-methyl-2-oxo-pentanoyl)-4-piperidyl]-2-(o-tolyl)ethyl]-2-pyrazol-1-yl-aceta N-methyl-N-[(1R)-1-[1-(4-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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.88	3.03	-20.87	0	7	0	76	452.599	9	↓ MOL2 SDF SMILES Flexibase

11786917

Analogs

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Popular Name: (5S)-3-but-2-ynyl-5-[1-[(1-ethyl-3-methyl-pyrazol-4-yl)methyl]-4-piperidyl]-5-phenethyl-imidazolidin (5S)-3-but-2-ynyl-5-[1-[(1-ethyl…

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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)	3.70	1.65	-52.3	2	7	1	72	462.618	8	↓ MOL2 SDF SMILES Flexibase

11813145

Analogs

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Popular Name: N-[(2,4-dimethoxyphenyl)methyl]-5-methyl-1-BLAHyl-pyrazole-4-carboxamide N-[(2,4-dimethoxyphenyl)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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.85	0	-17.83	1	8	0	91	469.545	6	↓ MOL2 SDF SMILES Flexibase

11784447

Analogs

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Popular Name: 3-[4-[[2-(m-tolyl)acetyl]amino]pyrazol-1-yl]-N-[(1R)-1-pyrimidin-4-ylethyl]benzamide 3-[4-[[2-(m-tolyl)acetyl]amino]p…

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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)	2.65	-0.58	-25.01	2	8	0	102	440.507	7	↓ MOL2 SDF SMILES Flexibase

11783732

Analogs

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Popular Name: 5-ethyl-N-[[7-(3-methoxybenzoyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]-2-methyl-pyra 5-ethyl-N-[[7-(3-methoxybenzoyl)…

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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)	1.51	-1.74	-19.15	1	8	0	89	447.539	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.51	-1.67	-57.95	2	8	1	91	448.547	6	↓ MOL2 SDF SMILES Flexibase

55073419

Analogs

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Popular Name: N-[(2-fluorophenyl)methyl]-N-methyl-1-[4-methyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]methan N-[(2-fluorophenyl)methyl]-N-met…

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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)	3.48	10.31	-16.39	0	5	0	43	386.496	9	↓ MOL2 SDF SMILES Flexibase

11783745

Analogs

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Popular Name: 2-fluoro-N-[1-[2-[[(2S)-2-hydroxy-3-(3-methoxyphenoxy)propyl]amino]-2-oxo-ethyl]pyrazol-4-yl]benzami 2-fluoro-N-[1-[2-[[(2S)-2-hydrox…

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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)	1.50	-3.49	-31.69	3	9	0	115	442.447	10	↓ MOL2 SDF SMILES Flexibase

11783762

Analogs

12157833
12157840
12247603
12247604

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Popular Name: (5R)-5-[1-(2-cyclopentylacetyl)-4-piperidyl]-5-(3-pyridyl)-3-(3-thienylmethyl)imidazolidine-2,4-dion (5R)-5-[1-(2-cyclopentylacetyl)-…

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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)	2.76	-1.5	-12.43	1	7	0	83	466.607	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.76	-1.38	-47.85	2	7	1	84	467.615	6	↓ MOL2 SDF SMILES Flexibase

3003351

Analogs

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Popular Name: 2-chloro-5-({[(2E)-3-phenylprop-2-enoyl]carbamothioyl}amino)benzoic acid 2-chloro-5-({[(2E)-3-phenylprop-…

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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)	3.20	-1.75	-77.71	2	5	-1	81	359.814	6	↓ MOL2 SDF SMILES Flexibase

3003352

Analogs

45617124
45617128
45617137
45617138

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Popular Name: 4-(3-ethylphenoxy)butyl-(3-methoxypropyl)ammonium 4-(3-ethylphenoxy)butyl-(3-metho…

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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)	3.12	7.67	-43.54	2	3	1	35	266.405	11	↓ MOL2 SDF SMILES Flexibase

12052753

Analogs

12052756
12052747
12052751

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Popular Name: (5S)-5-[3-[(3R)-3-(methoxymethyl)-1-piperidyl]-3-oxo-propyl]-5-[(4-methoxy-1-naphthyl)methyl]pyrroli (5S)-5-[3-[(3R)-3-(methoxymethyl…

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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)	3.50	-0.16	-17.54	1	6	0	68	438.568	8	↓ MOL2 SDF SMILES Flexibase

3003355

Analogs

41685472

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Popular Name: 2-(4-isopropyl-3-methyl-phenoxy)ethyl-(3-methoxypropyl)ammonium 2-(4-isopropyl-3-methyl-phenoxy)…

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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)	3.10	0.28	-40.84	2	3	1	35	266.405	9	↓ MOL2 SDF SMILES Flexibase

55074263

Analogs

11814655
11814658

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Popular Name: 1-[3-(4-chlorophenoxy)phenyl]-N-methyl-N-[[5-methylsulfanyl-4-[[(2S)-tetrahydrofuran-2-yl]methyl]-1, 1-[3-(4-chlorophenoxy)phenyl]-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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.47	11.5	-14.6	0	6	0	52	459.015	9	↓ MOL2 SDF SMILES Flexibase

11814932

Analogs

11814934
11814936
11814930

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Popular Name: (3S)-1-(1,3-benzodioxol-5-ylmethyl)-3-[2-[(1R)-1-methyl-3,4-dihydro-1H-pyrrolo[2,1-c]pyrazin-2-yl]-2 (3S)-1-(1,3-benzodioxol-5-ylmeth…

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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)	2.73	1.42	-19.84	0	8	0	81	485.54	5	↓ MOL2 SDF SMILES Flexibase

11814934

Analogs

11814936
11814930
11814932

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Popular Name: (3R)-1-(1,3-benzodioxol-5-ylmethyl)-3-[2-[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[2,1-c]pyrazin-2-yl]-2 (3R)-1-(1,3-benzodioxol-5-ylmeth…

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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)	2.73	1.42	-21.72	0	8	0	81	485.54	5	↓ MOL2 SDF SMILES Flexibase

11814936

Analogs

11814930
11814932

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Popular Name: (3R)-1-(1,3-benzodioxol-5-ylmethyl)-3-[2-[(1R)-1-methyl-3,4-dihydro-1H-pyrrolo[2,1-c]pyrazin-2-yl]-2 (3R)-1-(1,3-benzodioxol-5-ylmeth…

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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)	2.73	1.45	-21.06	0	8	0	81	485.54	5	↓ MOL2 SDF SMILES Flexibase

11814896

Analogs

15008400

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Popular Name: 1-(4-tert-butylbenzoyl)-4-methyl-1,4-diazepan-5-one 1-(4-tert-butylbenzoyl)-4-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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.09	1.13	-12.53	0	4	0	41	288.391	2	↓ MOL2 SDF SMILES Flexibase

11814893

Analogs

12041689
12041694
11814891

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Popular Name: N-ethyl-1-(4-methyl-7-methylsulfonyl-quinazolin-2-yl)-N-[[(2R)-tetrahydrofuran-2-yl]methyl]piperidin N-ethyl-1-(4-methyl-7-methylsulf…

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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)	2.44	-6.14	-23.74	0	8	0	93	460.6	6	↓ MOL2 SDF SMILES Flexibase

11785629

Analogs

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Popular Name: 3-[(2R)-2-[(4-fluoro-3-methoxy-phenyl)methyl]-5-oxo-pyrrolidin-2-yl]-N-[3-(3-pyridyloxy)propyl]propa 3-[(2R)-2-[(4-fluoro-3-methoxy-p…

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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)	2.36	-1.77	-24.04	2	7	0	90	429.492	11	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.36	-1.66	-52.97	3	7	1	91	430.5	11	↓ MOL2 SDF SMILES Flexibase

11814877

Analogs

11814875

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.08	-0.23	-19.43	2	6	0	85	444.531	9	↓ MOL2 SDF SMILES Flexibase

11785658

Analogs

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Popular Name: N-[[3-methoxy-4-(2-pyridylmethoxy)phenyl]methyl]-3-methyl-N-[[(2R)-tetrahydrofuran-2-yl]methyl]thiop N-[[3-methoxy-4-(2-pyridylmethox…

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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)	3.50	0.05	-14.05	0	6	0	61	452.576	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.50	0.11	-38.9	1	6	1	62	453.584	9	↓ MOL2 SDF SMILES Flexibase

11785657

Analogs

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Popular Name: N-[[3-methoxy-4-(2-pyridylmethoxy)phenyl]methyl]-3-methyl-N-[[(2S)-tetrahydrofuran-2-yl]methyl]thiop N-[[3-methoxy-4-(2-pyridylmethox…

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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)	3.50	0.5	-15.72	0	6	0	61	452.576	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.50	0.56	-45.22	1	6	1	62	453.584	9	↓ MOL2 SDF SMILES Flexibase

11814609

Analogs

11814601
11814604

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Popular Name: (3R)-1-cyclopentyl-3-(3-fluorophenyl)-3-[2-[4-[(R)-hydroxy-(2-thienyl)methyl]-1-piperidyl]-2-oxo-eth (3R)-1-cyclopentyl-3-(3-fluoroph…

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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)	3.43	-0.76	-21.91	1	6	0	78	498.62	6	↓ MOL2 SDF SMILES Flexibase

20451081

Analogs

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Popular Name: (7R)-7-[(3-chlorophenyl)methylamino]-3-[(1R)-1-(2-methylthiazol-4-yl)ethyl]-5,6,7,8-tetrahydrobenzot (7R)-7-[(3-chlorophenyl)methylam…

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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)	4.38	11.18	-10.87	1	5	0	60	471.051	5	↓ MOL2 SDF SMILES Flexibase

20451073

Analogs

23337697
11814769
12247135

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(4-benzylpiperazine-1-carbonyl)-2-(cyclopentylmethyl)-1-(2-methoxyethyl)-6-methyl-pyridin-4-one 3-(4-benzylpiperazine-1-carbonyl…

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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)	3.07	10.64	-21.89	0	6	0	55	451.611	8	↓ MOL2 SDF SMILES Flexibase

11784546

Analogs

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Popular Name: 3-[(2R)-2-[(4-chlorophenyl)methyl]-5-oxo-pyrrolidin-2-yl]-N-[2-(6-methoxy-1H-benzimidazol-2-yl)ethyl 3-[(2R)-2-[(4-chlorophenyl)methy…

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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)	3.44	7.71	-22.12	3	7	0	96	454.958	9	↓ MOL2 SDF SMILES Flexibase

11784547

Analogs

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Popular Name: 3-[(2S)-2-[(4-chlorophenyl)methyl]-5-oxo-pyrrolidin-2-yl]-N-[2-(6-methoxy-1H-benzimidazol-2-yl)ethyl 3-[(2S)-2-[(4-chlorophenyl)methy…

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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)	3.44	7.67	-24.44	3	7	0	96	454.958	9	↓ MOL2 SDF SMILES Flexibase

39379686

Analogs

39379683
11785641

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[1,3-dioxo-2-[(1R)-1-thiazol-2-ylethyl]isoindolin-4-yl]-N-methyl-N-phenethyl-piperidine-3-car (3S)-1-[1,3-dioxo-2-[(1R)-1-thia…

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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	13.32	-21.9	0	7	0	76	502.64	7	↓ MOL2 SDF SMILES Flexibase

11814341

Analogs

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Popular Name: N-[(1R,2R)-1'-(6-hydroxypyridine-3-carbonyl)-2-methoxy-spiro[indane-3,4'-piperidine]-1-yl]-2-methoxy N-[(1R,2R)-1'-(6-hydroxypyridine…

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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)	2.98	-3.95	-20.06	2	8	0	101	487.556	5	↓ MOL2 SDF SMILES Flexibase

11785599

Analogs

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Popular Name: ethyl ethyl

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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)	3.79	0.3	-20.67	1	8	0	94	488.588	7	↓ MOL2 SDF SMILES Flexibase

11788818

Analogs

11973041

Draw Identity 99% 90% 80% 70%

Popular Name: 2-ethyl-N-[[5-methyl-2-[3-(3-methylbutanoylamino)phenyl]oxazol-4-yl]methyl]butanamide 2-ethyl-N-[[5-methyl-2-[3-(3-met…

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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)	4.42	-2.09	-16.38	2	6	0	84	385.508	9	↓ MOL2 SDF SMILES Flexibase

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