Molecular Properties | |
SMILES: | C=CC(=O)N(c1cc(C(C)(C)C)n[nH]1)C(C(=O)Nc1c(CC)cccc1CO)c1cccnc1 |
MW: | 461.24 |
Fraction sp3: | 0.31 |
HBA: | 5 |
HBD: | 3 |
Rotatable Bonds: | 8 |
TPSA: | 111.21 |
cLogP: | 4.06 |
Covalent Warhead: | ✔️ |
Covalent Fragment: | ✔️ |
DAR-DIA-2b784ede-50
0.843
DAR-DIA-2b784ede-49
0.785
DAR-DIA-2b784ede-48
0.783
LON-WEI-b8d98729-20
0.772
DAR-DIA-2b784ede-45
0.677
DAR-DIA-2b784ede-51
0.673
DAR-DIA-2b784ede-42
0.647
LON-WEI-b8d98729-21
0.646
DAR-DIA-2b784ede-43
0.587
DAR-DIA-2b784ede-53
0.580
DAR-DIA-2b784ede-47
0.562
LON-WEI-d1c9908a-10
0.481
LON-WEI-b8d98729-46
0.477
DAR-DIA-2b784ede-39
0.472
LON-WEI-b8d98729-39
0.445
ERI-UCB-fbdd3ea1-2
0.445
ERI-UCB-fbdd3ea1-1
0.445
NIM-NMI-8bb27a2b-6
0.439
ERI-UCB-fbdd3ea1-12
0.438
LON-WEI-b8d98729-42
0.438
LON-WEI-b8d98729-2
0.436
LON-WEI-b8d98729-29
0.432
LON-WEI-b8d98729-18
0.432
ERI-UCB-fbdd3ea1-11
0.427
LON-WEI-d1c9908a-8
0.425
LON-WEI-b8d98729-45
0.425
LON-WEI-b8d98729-48
0.420
DAR-DIA-2b784ede-46
0.420
NIM-NMI-8bb27a2b-7
0.412
LON-WEI-adc59df6-30
0.412
LON-WEI-adc59df6-73
0.410
NIM-NMI-8bb27a2b-22
0.407
LON-WEI-adc59df6-41
0.407
ERI-UCB-fbdd3ea1-13
0.406
LON-WEI-b8d98729-15
0.405
ERI-UCB-fbdd3ea1-14
0.404
LON-WEI-adc59df6-42
0.402
LON-WEI-adc59df6-12
0.402
LON-WEI-adc59df6-3
0.400
LON-WEI-adc59df6-45
0.400
LON-WEI-adc59df6-18
0.396
LON-WEI-adc59df6-46
0.396
LON-WEI-adc59df6-31
0.396
LON-WEI-d1c9908a-3
0.395
ERI-UCB-fbdd3ea1-16
0.394
LON-WEI-adc59df6-70
0.394
LON-WEI-adc59df6-5
0.393
ERI-UCB-fbdd3ea1-3
0.393
LON-WEI-adc59df6-23
0.393
LON-WEI-8f408cad-8
0.392
NIM-NMI-8bb27a2b-4
0.391
LON-WEI-adc59df6-44
0.390
LON-WEI-adc59df6-15
0.389
LON-WEI-adc59df6-34
0.389
LON-WEI-adc59df6-33
0.389
LON-WEI-adc59df6-9
0.389
LON-WEI-d1c9908a-12
0.389
LON-WEI-adc59df6-74
0.389
NIM-NMI-8bb27a2b-3
0.389
LON-WEI-adc59df6-21
0.388
NIM-NMI-8bb27a2b-2
0.387
LON-WEI-adc59df6-39
0.387
JAN-GHE-d851b096-8
0.387
LON-WEI-b8d98729-23
0.387
LON-WEI-adc59df6-16
0.386
LON-WEI-d1c9908a-9
0.386
NIM-NMI-8bb27a2b-21
0.386
LON-WEI-adc59df6-103
0.385
LON-WEI-adc59df6-28
0.385
DAR-DIA-2b784ede-44
0.385
LON-WEI-b8d98729-43
0.385
LON-WEI-adc59df6-80
0.385
LON-WEI-adc59df6-29
0.383
LON-WEI-adc59df6-14
0.383
LON-WEI-b8d98729-36
0.381
LON-WEI-b8d98729-35
0.381
NIM-NMI-8bb27a2b-12
0.381
LON-WEI-adc59df6-24
0.379
LON-WEI-adc59df6-36
0.378
NIM-NMI-8bb27a2b-11
0.378
LON-WEI-d1c9908a-7
0.378
ERI-UCB-fbdd3ea1-7
0.378
ERI-UCB-fbdd3ea1-9
0.378
LON-WEI-adc59df6-40
0.378
LON-WEI-b8d98729-33
0.377
LON-WEI-adc59df6-22
0.377
LON-WEI-adc59df6-35
0.376
LON-WEI-adc59df6-17
0.376
LON-WEI-adc59df6-26
0.376
LON-WEI-adc59df6-79
0.376
NIM-NMI-8bb27a2b-10
0.374
LON-WEI-adc59df6-7
0.374
LON-WEI-b8d98729-32
0.374
LON-WEI-d1c9908a-6
0.373
LON-WEI-adc59df6-20
0.372
LON-WEI-adc59df6-100
0.372
ERI-UCB-fbdd3ea1-6
0.372
RIT-AID-af4ac3d4-1
0.372
LON-WEI-adc59df6-81
0.371
LON-WEI-adc59df6-19
0.371