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)	0.96	2.46	-6.62	1	3	0	38	129.159	3	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	0.96	2.26	-6.55	1	3	0	38	129.159	3	↓ MOL2 SDF SMILES Flexibase

98177422

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AZEPINE
- AZ0001-0555

Activity (Go SEA)

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)	1.19	1.11	-2.81	1	2	0	29	154.209	0	↓ MOL2 SDF SMILES Flexibase

98177421

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AZEPINE
- AZ0001-0549

Activity (Go SEA)

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)	5.90	10.14	-1.66	0	0	0	0	503.898	0	↓ MOL2 SDF SMILES Flexibase

98177420

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AZEPINE
- AZ0001-0548

Activity (Go SEA)

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)	5.01	9.06	-0.57	0	0	0	0	281.237	1	↓ MOL2 SDF SMILES Flexibase

98177419

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AZEPINE
- AZ0001-0546

Activity (Go SEA)

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	4.6	-10.61	2	4	0	58	302.418	2	↓ MOL2 SDF SMILES Flexibase

98177418

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AZEPINE
- AZ0001-0544

Activity (Go SEA)

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)	2.32	1.6	-3.66	2	2	0	40	220.312	0	↓ MOL2 SDF SMILES Flexibase

39374282

Analogs

3882861

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AZEPINE
- AZ0001-0543

Activity (Go SEA)

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)	3.33	9.28	-7.06	0	4	0	53	304.386	4	↓ MOL2 SDF SMILES Flexibase

39374280

Analogs

107439

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AZEPINE
- AZ0001-0542

Activity (Go SEA)

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)	2.10	9.04	-94.36	0	4	-2	80	274.316	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.10	7.08	-50.86	1	4	-1	77	275.324	2	↓ MOL2 SDF SMILES Flexibase

98177417

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AZEPINE
- AZ0001-0541

Activity (Go SEA)

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)	5.05	9.4	-1.12	0	0	0	0	346.106	0	↓ MOL2 SDF SMILES Flexibase

39374279

Analogs

333455
15774644

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AZEPINE
- AZ0001-0540

Activity (Go SEA)

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)	2.46	8.69	-96.37	0	4	-2	80	274.316	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.46	6.73	-50.47	1	4	-1	77	275.324	2	↓ MOL2 SDF SMILES Flexibase

98177416

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AZEPINE
- AZ0001-0538

Activity (Go SEA)

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)	2.68	1.89	-3.28	2	2	0	40	220.312	0	↓ MOL2 SDF SMILES Flexibase

98177415

Analogs

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AZEPINE
- AZ0001-0537

Activity (Go SEA)

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)	2.00	6.44	-6.98	0	2	0	34	216.28	0	↓ MOL2 SDF SMILES Flexibase

98177414

Analogs

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AZEPINE
- AZ0001-0534

Activity (Go SEA)

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)	5.27	9.05	-0.57	0	0	0	0	314.21	0	↓ MOL2 SDF SMILES Flexibase

98177413

Analogs

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AZEPINE
- AZ0001-0533

Activity (Go SEA)

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)	5.00	8.66	-0.74	0	0	0	0	267.21	0	↓ MOL2 SDF SMILES Flexibase

98177412

Analogs

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AZEPINE
- AZ0001-0532

Activity (Go SEA)

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)	4.86	8.59	-0.99	0	0	0	0	222.759	0	↓ MOL2 SDF SMILES Flexibase

98177411

Analogs

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AZEPINE
- AZ0001-0529

Activity (Go SEA)

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)	3.46	5.57	-2.06	1	1	0	20	218.34	1	↓ MOL2 SDF SMILES Flexibase

98177410

Analogs

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AZEPINE
- AZ0001-0528

Activity (Go SEA)

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)	5.09	9.31	-0.22	0	0	0	0	314.21	0	↓ MOL2 SDF SMILES Flexibase

98177409

Analogs

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AZEPINE
- AZ0001-0527

Activity (Go SEA)

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)	4.81	8.84	-0.52	0	0	0	0	267.21	0	↓ MOL2 SDF SMILES Flexibase

39262525

Analogs

16956199

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Popular Name: 3-Oxadiamantane 3-Oxadiamantane

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Vendors

AZEPINE
- AZ0001-0523

Activity (Go SEA)

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)	3.34	6.15	-1.58	0	1	0	9	190.286	0	↓ MOL2 SDF SMILES Flexibase

98177408

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AZEPINE
- AZ0001-0519

Activity (Go SEA)

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)	2.16	4.03	-5.66	1	2	0	37	218.296	0	↓ MOL2 SDF SMILES Flexibase

98177407

Analogs

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AZEPINE
- AZ0001-0518

Activity (Go SEA)

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)	4.02	6.5	-3.55	0	1	0	13	216.324	0	↓ MOL2 SDF SMILES Flexibase

98177406

Analogs

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AZEPINE
- AZ0001-0517

Activity (Go SEA)

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)	4.56	9.22	-5.44	0	0	0	0	232.392	0	↓ MOL2 SDF SMILES Flexibase

98177405

Analogs

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AZEPINE
- AZ0001-0516

Activity (Go SEA)

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)	4.55	8.78	-3.35	0	0	0	0	218.365	0	↓ MOL2 SDF SMILES Flexibase

5133298

Analogs

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Popular Name: 3-Oxodiamantane 3-Oxodiamantane

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Vendors

AZEPINE
- AZ0001-0515

Activity (Go SEA)

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)	3.29	7.36	-4.62	0	1	0	17	202.297	0	↓ MOL2 SDF SMILES Flexibase

98177404

Analogs

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AZEPINE
- AZ0001-0514

Activity (Go SEA)

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)	3.82	8.38	-4.96	0	1	0	17	230.351	1	↓ MOL2 SDF SMILES Flexibase

98177403

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AZEPINE
- AZ0001-0513

Activity (Go SEA)

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)	3.63	8.51	-5.09	0	1	0	17	230.351	1	↓ MOL2 SDF SMILES Flexibase

98177402

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AZEPINE
- AZ0001-0512

Activity (Go SEA)

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)	3.60	9.19	-46.42	0	2	-1	40	245.342	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.60	7.21	-4.36	1	2	0	37	246.35	2	↓ MOL2 SDF SMILES Flexibase

39374278

Analogs

107439

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Vendors

AZEPINE
- AZ0001-0511

Activity (Go SEA)

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)	3.33	8.66	-50.61	0	2	-1	40	231.315	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.33	6.71	-4.12	1	2	0	37	232.323	1	↓ MOL2 SDF SMILES Flexibase

39259253

Analogs

333455
15774644

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AZEPINE
- AZ0001-0510

Activity (Go SEA)

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)	3.52	8.49	-55.17	0	2	-1	40	231.315	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.52	6.53	-4.35	1	2	0	37	232.323	1	↓ MOL2 SDF SMILES Flexibase

98177401

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AZEPINE
- AZ0001-0508

Activity (Go SEA)

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	8.93	-48.34	0	2	-1	40	245.342	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.79	6.95	-4.07	1	2	0	37	246.35	2	↓ MOL2 SDF SMILES Flexibase

98177400

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AZEPINE
- AZ0001-0507

Activity (Go SEA)

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)	2.84	6.06	-6.1	1	3	0	47	276.376	3	↓ MOL2 SDF SMILES Flexibase

38340849

Analogs

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AZEPINE
- AZ0001-0493

Activity (Go SEA)

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)	2.11	4.49	-4.08	1	1	0	24	151.234	2	↓ MOL2 SDF SMILES Flexibase

14136160

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And 43 More

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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)	0.31	0.47	-7.44	3	4	0	68	166.18	2	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	0.44	0.52	-31.42	4	4	1	67	167.188	3	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	0.31	0.68	-6.84	3	4	0	68	166.18	2	↓ MOL2 SDF SMILES Flexibase

96061905

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And 17 More

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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)	1.35	4.94	-6.85	0	2	0	20	147.177	0	↓ MOL2 SDF SMILES Flexibase

95351671

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And 39 More

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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

95351670

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And 39 More

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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

98177399

Analogs

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AZEPINE
- AZ0001-0292

Activity (Go SEA)

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)	3.17	9.35	-8.77	0	2	0	17	208.264	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.17	9.82	-29.57	1	2	1	19	209.272	2	↓ MOL2 SDF SMILES Flexibase

98177398

Analogs

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AZEPINE
- AZ0001-0266

Activity (Go SEA)

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)	1.39	2.91	-6.22	1	2	0	29	143.23	2	↓ MOL2 SDF SMILES Flexibase

33835553

Analogs

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AZEPINE
- AZ0001-0169

Activity (Go SEA)

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)	2.49	6.07	-27.9	1	1	1	4	142.266	3	↓ MOL2 SDF SMILES Flexibase

39151426

Analogs

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AZEPINE
- AZ0001-0110

Activity (Go SEA)

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)	3.96	9.27	-2.84	0	2	0	6	244.382	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.96	9.89	-27.66	1	2	1	8	245.39	2	↓ MOL2 SDF SMILES Flexibase

98177397

Analogs

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Vendors

AZEPINE
- AZ0001-0062

Activity (Go SEA)

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)	2.08	6.2	-14.31	2	4	0	65	276.361	4	↓ MOL2 SDF SMILES Flexibase

98177396

Analogs

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Vendors

AZEPINE
- AZ0001-0062

Activity (Go SEA)

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)	2.08	6.42	-14.78	2	4	0	65	276.361	4	↓ MOL2 SDF SMILES Flexibase

98177395

Analogs

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Vendors

AZEPINE
- AZ0001-0039

Activity (Go SEA)

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)	1.07	-0.11	-12.33	2	5	0	78	287.381	7	↓ MOL2 SDF SMILES Flexibase

98177394

Analogs

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Vendors

AZEPINE
- AZ0001-0039

Activity (Go SEA)

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)	1.07	0.65	-11.54	2	5	0	78	287.381	7	↓ MOL2 SDF SMILES Flexibase

38086190

Analogs

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Vendors

Activity (Go SEA)

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)	3.57	9.7	-37.89	1	2	1	28	229.347	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.57	8.07	-4.46	0	2	0	27	228.339	2	↓ MOL2 SDF SMILES Flexibase

38086189

Analogs

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Vendors

Activity (Go SEA)

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)	3.57	9.79	-37.57	1	2	1	28	229.347	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.57	8.02	-4.8	0	2	0	27	228.339	2	↓ MOL2 SDF SMILES Flexibase

1688945

Analogs

36975134

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And 32 More

Activity (Go SEA)

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)	-2.28	0.62	-56.23	0	5	-1	77	156.117	2	↓ MOL2 SDF SMILES Flexibase

6091129

Analogs

1532105

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Popular Name: Flumiclorac Flumiclorac

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Vendors

Activity (Go SEA)

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)	2.60	9.01	-48.93	0	6	-1	88	352.725	4	↓ MOL2 SDF SMILES Flexibase

33967579

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And 4 More

Activity (Go SEA)

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)	1.96	3.66	-48.47	5	5	1	81	298.794	4	↓ MOL2 SDF SMILES Flexibase

26505561

Analogs

34574771
34840533
34840536

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Vendors

And 2 More

Activity (Go SEA)

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)	0.93	3.64	-55.21	3	3	1	54	186.275	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

page.format = basic
page.num = 1
catalog.name = azepinebb
filter.purchasability = purchasable

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  WHERE c.free = 1 AND c.short_name LIKE 'azepinebb' AND ci.sub_id_fk IN (SELECT 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  WHERE c.free = 1 AND c.purchasable IN (1,2,4,5)   )    LIMIT 50

Permalink

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Embed Link to Results

<div id="zinc-link"></div>
<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
<script type="text/javascript">
    window.zinc.embed('zinc-link', {
        "catalog.name": "azepinebb"        

    });
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