Molecular Properties | |
SMILES: | C=CC(=O)N(c1ccc(CC#N)cc1)[C@@H](C(=O)Nc1c(C)cccc1CC)c1cnccc1C |
MW: | 452.22 |
Fraction sp3: | 0.21 |
HBA: | 4 |
HBD: | 1 |
Rotatable Bonds: | 8 |
TPSA: | 86.09 |
cLogP: | 5.23 |
Covalent Warhead: | ✔️ |
Covalent Fragment: | ✔️ |
DAR-DIA-2b784ede-9
0.805
DAR-DIA-2b784ede-11
0.795
DAR-DIA-2b784ede-12
0.726
DAR-DIA-2b784ede-15
0.707
DAR-DIA-2b784ede-3
0.698
DAR-DIA-2b784ede-7
0.696
DAR-DIA-2b784ede-16
0.677
DAR-DIA-2b784ede-14
0.657
DAR-DIA-2b784ede-38
0.635
DAR-DIA-2b784ede-8
0.633
DAR-DIA-2b784ede-18
0.627
DAR-DIA-2b784ede-36
0.596
DAR-DIA-2b784ede-35
0.584
DAR-DIA-2b784ede-13
0.583
DAR-DIA-2b784ede-39
0.580
DAR-DIA-2b784ede-34
0.567
DAR-DIA-2b784ede-17
0.556
DAR-DIA-2b784ede-2
0.553
LON-WEI-b8d98729-2
0.539
ERI-UCB-fbdd3ea1-1
0.534
ERI-UCB-fbdd3ea1-2
0.534
LON-WEI-b8d98729-39
0.534
LON-WEI-d1c9908a-10
0.529
DAR-DIA-2b784ede-4
0.527
LON-WEI-b8d98729-18
0.519
LON-WEI-b8d98729-29
0.519
DAR-DIA-2b784ede-37
0.510
LON-WEI-b8d98729-45
0.509
LON-WEI-d1c9908a-8
0.509
DAR-DIA-2b784ede-1
0.490
DAR-DIA-2b784ede-47
0.482
LON-WEI-b8d98729-42
0.481
DAR-DIA-2b784ede-40
0.481
LON-WEI-adc59df6-61
0.464
LON-WEI-b8d98729-48
0.461
DAR-DIA-2b784ede-41
0.459
DAR-DIA-2b784ede-6
0.459
DAR-DIA-2b784ede-22
0.457
DAR-DIA-2b784ede-27
0.444
DAR-DIA-2b784ede-42
0.440
DAR-DIA-2b784ede-23
0.435
LON-WEI-b8d98729-46
0.429
DAR-DIA-2b784ede-21
0.429
DAR-DIA-2b784ede-29
0.426
ERI-UCB-fbdd3ea1-3
0.422
LON-WEI-b8d98729-20
0.421
DAR-DIA-2b784ede-28
0.411
NIM-NMI-8bb27a2b-22
0.411
DAR-DIA-2b784ede-5
0.408
DAR-DIA-2b784ede-19
0.407
DAR-DIA-2b784ede-30
0.394
NIM-NMI-8bb27a2b-21
0.389
DAR-DIA-2b784ede-53
0.377
DAR-DIA-2b784ede-32
0.376
LON-WEI-adc59df6-50
0.375
DAR-DIA-2b784ede-24
0.372
LON-WEI-adc59df6-78
0.369
DAR-DIA-48c639f7-16
0.366
DAR-DIA-2b784ede-46
0.366
DAR-DIA-48c639f7-11
0.364
DAR-DIA-2b784ede-31
0.358
LON-WEI-d1c9908a-6
0.353
DAR-DIA-48c639f7-15
0.352
WIL-UNI-a125ac6f-2
0.351
LON-WEI-b8d98729-17
0.350
DAR-DIA-2b784ede-33
0.349
LON-WEI-b8d98729-16
0.347
DAR-DIA-2b784ede-48
0.347
DAR-DIA-2b784ede-26
0.346
LON-WEI-adc59df6-51
0.346
DAR-DIA-2b784ede-20
0.345
DAR-DIA-48c639f7-10
0.342
DAR-DIA-2b784ede-45
0.341
LON-WEI-adc59df6-30
0.336
LON-WEI-adc59df6-5
0.336
ROB-UNI-269bf23d-1
0.336
JAN-GHE-d851b096-4
0.333
DAR-DIA-48c639f7-18
0.333
DAR-DIA-48c639f7-12
0.333
DAR-DIA-2b784ede-44
0.333
DAR-DIA-48c639f7-6
0.331
DAR-DIA-2b784ede-54
0.328
RIT-AID-af4ac3d4-1
0.328
LON-WEI-adc59df6-46
0.328
DAR-DIA-48c639f7-14
0.326
LON-WEI-adc59df6-24
0.325
LON-WEI-b8d98729-35
0.325
BRU-LEF-8bac3ce8-1
0.325
LON-WEI-adc59df6-14
0.324
LON-WEI-adc59df6-73
0.324
LON-WEI-adc59df6-82
0.324
ALP-POS-02c6a514-44
0.323
DAR-DIA-2b784ede-43
0.323
PAU-WEI-df8f33bc-2
0.323
DAR-DIA-48c639f7-9
0.322
LON-WEI-adc59df6-15
0.322
LON-WEI-b8d98729-33
0.322
LON-WEI-adc59df6-12
0.322
LON-WEI-b8d98729-24
0.322
RAL-MED-9a5eb9cb-9
0.321