Molecular Properties | |
SMILES: | C=CC(=O)N(c1ccc(C2(C#N)CCCC2)cc1)[C@@H](C(=O)Nc1c(C)cccc1CC)c1cnccc1C |
MW: | 506.27 |
Fraction sp3: | 0.31 |
HBA: | 4 |
HBD: | 1 |
Rotatable Bonds: | 8 |
TPSA: | 86.09 |
cLogP: | 6.5 |
Covalent Warhead: | ✔️ |
Covalent Fragment: | ✔️ |
DAR-DIA-2b784ede-14
0.762
DAR-DIA-2b784ede-16
0.750
DAR-DIA-2b784ede-13
0.748
DAR-DIA-2b784ede-10
0.707
DAR-DIA-2b784ede-22
0.705
DAR-DIA-2b784ede-9
0.677
DAR-DIA-2b784ede-11
0.670
DAR-DIA-2b784ede-18
0.651
DAR-DIA-2b784ede-7
0.634
DAR-DIA-2b784ede-17
0.609
DAR-DIA-2b784ede-12
0.587
DAR-DIA-2b784ede-38
0.581
DAR-DIA-2b784ede-36
0.577
DAR-DIA-2b784ede-35
0.565
DAR-DIA-2b784ede-8
0.565
LON-WEI-d1c9908a-8
0.550
DAR-DIA-2b784ede-34
0.550
DAR-DIA-2b784ede-23
0.533
DAR-DIA-2b784ede-39
0.532
DAR-DIA-2b784ede-24
0.519
DAR-DIA-2b784ede-21
0.500
LON-WEI-b8d98729-2
0.495
ERI-UCB-fbdd3ea1-2
0.491
LON-WEI-b8d98729-39
0.491
ERI-UCB-fbdd3ea1-1
0.491
LON-WEI-d1c9908a-10
0.486
LON-WEI-b8d98729-18
0.478
LON-WEI-b8d98729-29
0.478
DAR-DIA-2b784ede-3
0.476
LON-WEI-b8d98729-45
0.470
DAR-DIA-2b784ede-2
0.462
DAR-DIA-2b784ede-37
0.456
DAR-DIA-2b784ede-47
0.445
LON-WEI-b8d98729-42
0.444
DAR-DIA-2b784ede-4
0.438
DAR-DIA-2b784ede-19
0.438
DAR-DIA-2b784ede-27
0.435
DAR-DIA-2b784ede-40
0.431
LON-WEI-b8d98729-48
0.427
LON-WEI-adc59df6-61
0.425
DAR-DIA-2b784ede-6
0.421
DAR-DIA-2b784ede-41
0.413
LON-WEI-b8d98729-46
0.408
DAR-DIA-2b784ede-42
0.408
DAR-DIA-2b784ede-29
0.407
DAR-DIA-2b784ede-20
0.400
DAR-DIA-2b784ede-28
0.391
LON-WEI-b8d98729-20
0.390
ERI-UCB-fbdd3ea1-3
0.390
DAR-DIA-2b784ede-1
0.386
DAR-DIA-2b784ede-26
0.385
LON-WEI-d1c9908a-6
0.382
NIM-NMI-8bb27a2b-22
0.379
DAR-DIA-48c639f7-16
0.372
DAR-DIA-2b784ede-32
0.371
DAR-DIA-2b784ede-5
0.363
DAR-DIA-2b784ede-30
0.363
DAR-DIA-2b784ede-44
0.362
NIM-NMI-8bb27a2b-21
0.361
DAR-DIA-48c639f7-11
0.359
DAR-DIA-2b784ede-31
0.354
DAR-DIA-2b784ede-46
0.351
DAR-DIA-2b784ede-53
0.350
LON-WEI-d1c9908a-13
0.349
DAR-DIA-48c639f7-15
0.349
LON-WEI-d1c9908a-11
0.347
LON-WEI-d1c9908a-4
0.346
DAR-DIA-2b784ede-33
0.345
LON-WEI-d1c9908a-2
0.344
LON-WEI-d1c9908a-5
0.341
DAR-DIA-48c639f7-12
0.341
DAR-DIA-48c639f7-10
0.339
LON-WEI-d1c9908a-1
0.336
LON-WEI-adc59df6-50
0.333
DAR-DIA-2b784ede-25
0.333
DAR-DIA-48c639f7-14
0.333
DAR-DIA-48c639f7-18
0.331
ALP-POS-02c6a514-44
0.331
PAU-WEI-df8f33bc-2
0.331
DAR-DIA-48c639f7-13
0.329
DAR-DIA-48c639f7-6
0.328
DAR-DIA-2b784ede-54
0.326
DAR-DIA-48c639f7-8
0.326
ALF-EVA-46063d6e-1
0.326
LON-WEI-b8d98729-17
0.326
WIL-UNI-a125ac6f-2
0.325
DAR-DIA-48c639f7-7
0.324
ALF-EVA-46063d6e-4
0.323
DAR-DIA-2b784ede-48
0.323
LON-WEI-b8d98729-16
0.323
LON-WEI-adc59df6-14
0.322
DAR-DIA-48c639f7-1
0.321
DAR-DIA-48c639f7-17
0.321
DAR-DIA-48c639f7-9
0.320
LON-WEI-adc59df6-51
0.319
DAR-DIA-48c639f7-4
0.319
DAR-DIA-48c639f7-2
0.319
DAR-DIA-2b784ede-45
0.318
ALF-EVA-46063d6e-7
0.318
MAT-POS-c0143b99-1
0.318