Molecular Properties | |
SMILES: | C=CC(=O)N(c1cc(C(C)(C)C)n[nH]1)C(C(=O)Nc1c(C)cccc1CO)c1cccnc1 |
MW: | 447.23 |
Fraction sp3: | 0.28 |
HBA: | 5 |
HBD: | 3 |
Rotatable Bonds: | 7 |
TPSA: | 111.21 |
cLogP: | 3.8 |
Covalent Warhead: | ✔️ |
Covalent Fragment: | ✔️ |
DAR-DIA-2b784ede-45
0.867
LON-WEI-b8d98729-20
0.854
DAR-DIA-2b784ede-52
0.783
DAR-DIA-2b784ede-43
0.758
DAR-DIA-2b784ede-49
0.750
DAR-DIA-2b784ede-51
0.747
DAR-DIA-2b784ede-47
0.729
DAR-DIA-2b784ede-42
0.717
DAR-DIA-2b784ede-50
0.694
LON-WEI-b8d98729-21
0.633
DAR-DIA-2b784ede-46
0.555
LON-WEI-d1c9908a-10
0.544
LON-WEI-b8d98729-46
0.538
DAR-DIA-2b784ede-44
0.513
ERI-UCB-fbdd3ea1-1
0.505
LON-WEI-b8d98729-39
0.505
ERI-UCB-fbdd3ea1-2
0.505
NIM-NMI-8bb27a2b-6
0.500
LON-WEI-b8d98729-42
0.495
LON-WEI-b8d98729-2
0.495
LON-WEI-b8d98729-29
0.491
LON-WEI-b8d98729-18
0.491
LON-WEI-b8d98729-45
0.482
LON-WEI-d1c9908a-8
0.482
DAR-DIA-2b784ede-38
0.481
LON-WEI-b8d98729-48
0.474
NIM-NMI-8bb27a2b-7
0.468
NIM-NMI-8bb27a2b-22
0.467
ERI-UCB-fbdd3ea1-3
0.450
NIM-NMI-8bb27a2b-21
0.441
DAR-DIA-2b784ede-53
0.441
ERI-UCB-fbdd3ea1-12
0.430
LON-WEI-d1c9908a-3
0.412
ERI-UCB-fbdd3ea1-11
0.406
LON-WEI-adc59df6-16
0.404
LON-WEI-b8d98729-43
0.402
LON-WEI-adc59df6-41
0.400
ERI-UCB-fbdd3ea1-13
0.398
ERI-UCB-fbdd3ea1-14
0.397
NIM-NMI-8bb27a2b-4
0.396
NIM-NMI-8bb27a2b-11
0.396
LON-WEI-adc59df6-12
0.395
LON-WEI-adc59df6-9
0.395
LON-WEI-adc59df6-42
0.394
NIM-NMI-8bb27a2b-3
0.394
LON-WEI-adc59df6-45
0.393
DAR-DIA-2b784ede-35
0.393
LON-WEI-b8d98729-23
0.393
LON-WEI-adc59df6-3
0.392
LON-WEI-d1c9908a-9
0.391
LON-WEI-adc59df6-30
0.390
LON-WEI-adc59df6-18
0.389
LON-WEI-adc59df6-46
0.389
LON-WEI-adc59df6-73
0.389
LON-WEI-adc59df6-70
0.387
LON-WEI-b8d98729-15
0.387
LON-WEI-adc59df6-23
0.386
LON-WEI-adc59df6-5
0.386
ERI-UCB-fbdd3ea1-15
0.385
LON-WEI-8f408cad-8
0.385
LON-WEI-adc59df6-24
0.385
ERI-UCB-fbdd3ea1-9
0.384
ERI-UCB-fbdd3ea1-7
0.384
LON-WEI-adc59df6-44
0.383
LON-WEI-adc59df6-22
0.383
LON-WEI-adc59df6-34
0.383
LON-WEI-adc59df6-15
0.383
LON-WEI-adc59df6-33
0.383
LON-WEI-8f408cad-9
0.382
LON-WEI-adc59df6-74
0.382
LON-WEI-b8d98729-37
0.381
LON-WEI-adc59df6-21
0.381
NIM-NMI-8bb27a2b-2
0.381
JAN-GHE-d851b096-8
0.380
NIM-NMI-8bb27a2b-10
0.379
LON-WEI-adc59df6-28
0.378
LON-WEI-adc59df6-103
0.378
LON-WEI-b8d98729-26
0.378
LON-WEI-adc59df6-80
0.377
LON-WEI-adc59df6-81
0.377
ERI-UCB-fbdd3ea1-6
0.377
LON-WEI-adc59df6-29
0.376
LON-WEI-adc59df6-14
0.376
LON-WEI-adc59df6-31
0.376
DAR-DIA-2b784ede-39
0.376
LON-WEI-b8d98729-36
0.375
ERI-UCB-fbdd3ea1-10
0.375
NIM-NMI-8bb27a2b-12
0.374
NIM-NMI-8bb27a2b-5
0.374
LON-WEI-b8d98729-40
0.373
NIM-NMI-8bb27a2b-13
0.373
LON-WEI-adc59df6-101
0.373
NIM-NMI-8bb27a2b-14
0.372
DAR-DIA-2b784ede-34
0.372
LON-WEI-adc59df6-36
0.372
LON-WEI-d1c9908a-7
0.372
LON-WEI-adc59df6-40
0.372
LON-WEI-d1c9908a-12
0.371
NIM-NMI-8bb27a2b-1
0.371
ERI-UCB-fbdd3ea1-5
0.371