Molecular Properties | |
SMILES: | Cc1ccc(Cn2c(=O)c(=O)n(CC(=O)N3CCN(C(=O)c4ccco4)CC3)c3cccnc32)cc1 |
MW: | 487.19 |
Fraction sp3: | 0.27 |
HBA: | 8 |
HBD: | 0 |
Rotatable Bonds: | 5 |
TPSA: | 110.65 |
cLogP: | 1.49 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Source | |
Mcule: | MCULE-7495582615 |
MolPort: | MolPort-010-745-522 |
diketo group
Filter82_pyridinium
dyes5A(27)
MAR-TRE-3e4e6814-35
0.660
MAR-TRE-b77b7921-69
0.562
MAR-TRE-74c6519b-75
0.553
MAR-TRE-74c6519b-36
0.545
MAR-TRE-f6f5f473-66
0.543
MAR-TRE-f6f5f473-54
0.520
MAR-TRE-04c86cea-73
0.505
MAR-TRE-f6f5f473-40
0.505
MAR-TRE-04c86cea-74
0.486
MAR-TRE-04c86cea-12
0.481
MAR-TRE-f6f5f473-92
0.468
MAR-TRE-9c797165-40
0.460
MAR-TRE-74c6519b-59
0.452
MAR-TRE-3e4e6814-10
0.426
MAR-TRE-f6f5f473-89
0.423
MAR-TRE-74c6519b-73
0.420
MAR-TRE-4b834d9a-93
0.409
MAR-TRE-6a44bbf2-61
0.400
AAR-POS-d2a4d1df-29
0.400
MAR-TRE-9c797165-61
0.394
MAR-TRE-04c86cea-55
0.387
MAR-TRE-7f7bb9f0-29
0.385
MAR-TRE-4b834d9a-30
0.381
MAR-TRE-4b834d9a-32
0.379
MAR-TRE-3e4e6814-71
0.378
MAR-TRE-7f7bb9f0-85
0.369
MAR-TRE-3e4e6814-70
0.368
MAR-TRE-f6f5f473-93
0.360
MAR-TRE-3e4e6814-5
0.359
MAR-TRE-f6f5f473-61
0.357
MAR-TRE-74c6519b-25
0.352
MAR-TRE-74c6519b-92
0.351
MAR-TRE-9c797165-36
0.350
MAR-TRE-67513f76-27
0.349
MAR-TRE-74c6519b-40
0.348
MAR-TRE-f6f5f473-34
0.345
MAR-TRE-74c6519b-6
0.342
MAR-TRE-d0525fbf-100
0.342
MAR-TRE-74c6519b-78
0.333
MAR-TRE-7f7bb9f0-65
0.333
MAR-TRE-f6f5f473-42
0.333
MAR-TRE-f6f5f473-55
0.333
MAR-TRE-3e4e6814-20
0.330
MAR-TRE-3e4e6814-25
0.328
MAR-TRE-3e4e6814-60
0.328
MAR-TRE-7f7bb9f0-39
0.327
MAR-TRE-74c6519b-30
0.325
MAR-TRE-4b834d9a-25
0.324
MAR-TRE-4b834d9a-40
0.324
MAR-TRE-4b834d9a-95
0.324
MAR-TRE-3e4e6814-21
0.322
MAR-TRE-74c6519b-5
0.319
MAR-TRE-04c86cea-80
0.319
MAR-TRE-7f7bb9f0-57
0.318
MAR-TRE-7f7bb9f0-17
0.318
MAR-TRE-3e4e6814-3
0.318
MAR-TRE-3e4e6814-86
0.316
MAR-TRE-67513f76-18
0.315
MAR-TRE-3e4e6814-37
0.314
MAR-TRE-f6f5f473-17
0.313
MAR-TRE-3e4e6814-90
0.310
MAR-TRE-74c6519b-39
0.307
MAR-TRE-4b834d9a-33
0.306
LON-WEI-4d77710c-45
0.306
LON-WEI-5e7d1b3e-45
0.306
MAT-POS-b5746674-36
0.306
MAR-TRE-9c797165-18
0.305
MAR-TRE-f6f5f473-43
0.304
MAR-TRE-d0525fbf-43
0.304
MAR-TRE-f6f5f473-22
0.303
MAR-TRE-7f7bb9f0-87
0.302
MAR-TRE-f6f5f473-68
0.302
MAR-TRE-3e4e6814-12
0.301
MAR-LAB-ff9967db-11
0.300
MAR-TRE-f6f5f473-88
0.299
MAR-TRE-74c6519b-23
0.298
MAR-TRE-74c6519b-21
0.298
MAR-TRE-b77b7921-48
0.298
MAR-TRE-f6f5f473-21
0.297
MAK-UNK-7c9d1431-21
0.296
MAR-TRE-3e4e6814-14
0.296
MAR-TRE-3e4e6814-64
0.296
MAR-TRE-04c86cea-33
0.295
MAR-TRE-b77b7921-11
0.295
MAR-TRE-b77b7921-23
0.294
MAR-TRE-f6f5f473-86
0.294
MAR-TRE-3e4e6814-26
0.293
MAR-TRE-f6f5f473-94
0.291
MAR-TRE-67513f76-2
0.291
MAR-TRE-4b834d9a-6
0.291
MAR-TRE-74c6519b-61
0.290
MAR-TRE-b77b7921-20
0.289
MAR-TRE-f6f5f473-48
0.289
MAR-TRE-67513f76-94
0.288
MAR-TRE-b77b7921-2
0.288
MAR-TRE-4b834d9a-5
0.288
MAR-TRE-d0525fbf-88
0.288
TAT-ENA-80bfd3e5-41
0.288
MAR-TRE-3e4e6814-51
0.287
MAR-TRE-2fd8122f-86
0.287