Molecular Properties | |
SMILES: | C=CC(=O)N(c1ccc(CC#N)cn1)[C@@H](C(=O)Nc1c(C)cccc1CC)c1cnccc1C |
MW: | 453.22 |
Fraction sp3: | 0.22 |
HBA: | 5 |
HBD: | 1 |
Rotatable Bonds: | 8 |
TPSA: | 98.98 |
cLogP: | 4.62 |
Covalent Warhead: | ✔️ |
Covalent Fragment: | ✔️ |
DAR-DIA-2b784ede-8
0.802
DAR-DIA-2b784ede-10
0.726
DAR-DIA-2b784ede-11
0.705
DAR-DIA-2b784ede-1
0.700
DAR-DIA-2b784ede-13
0.699
DAR-DIA-2b784ede-17
0.670
DAR-DIA-2b784ede-36
0.635
DAR-DIA-2b784ede-9
0.626
DAR-DIA-2b784ede-35
0.624
DAR-DIA-2b784ede-34
0.621
DAR-DIA-2b784ede-7
0.616
DAR-DIA-2b784ede-15
0.587
DAR-DIA-2b784ede-14
0.587
DAR-DIA-2b784ede-16
0.574
DAR-DIA-2b784ede-18
0.560
DAR-DIA-2b784ede-5
0.536
DAR-DIA-2b784ede-38
0.505
DAR-DIA-2b784ede-3
0.485
DAR-DIA-2b784ede-2
0.485
DAR-DIA-2b784ede-47
0.465
LON-WEI-b8d98729-46
0.464
DAR-DIA-2b784ede-39
0.459
LON-WEI-b8d98729-18
0.459
DAR-DIA-2b784ede-24
0.459
LON-WEI-b8d98729-2
0.450
LON-WEI-b8d98729-39
0.446
ERI-UCB-fbdd3ea1-1
0.446
ERI-UCB-fbdd3ea1-2
0.446
LON-WEI-d1c9908a-10
0.441
LON-WEI-d1c9908a-8
0.439
DAR-DIA-2b784ede-42
0.437
LON-WEI-b8d98729-29
0.434
LON-WEI-b8d98729-48
0.433
DAR-DIA-2b784ede-20
0.431
LON-WEI-b8d98729-42
0.426
LON-WEI-b8d98729-45
0.426
LON-WEI-b8d98729-20
0.419
DAR-DIA-2b784ede-27
0.407
DAR-DIA-2b784ede-6
0.400
DAR-DIA-2b784ede-32
0.400
DAR-DIA-2b784ede-37
0.400
DAR-DIA-2b784ede-4
0.390
DAR-DIA-2b784ede-29
0.388
DAR-DIA-2b784ede-33
0.385
DAR-DIA-2b784ede-31
0.383
ERI-UCB-fbdd3ea1-3
0.383
DAR-DIA-2b784ede-23
0.383
DAR-DIA-2b784ede-40
0.376
DAR-DIA-2b784ede-46
0.376
DAR-DIA-2b784ede-22
0.365
DAR-DIA-2b784ede-41
0.361
DAR-DIA-2b784ede-28
0.360
DAR-DIA-2b784ede-26
0.357
DAR-DIA-2b784ede-19
0.357
NIM-NMI-8bb27a2b-6
0.353
DAR-DIA-2b784ede-45
0.352
LON-WEI-adc59df6-61
0.352
DAR-DIA-2b784ede-21
0.351
DAR-DIA-2b784ede-48
0.347
NIM-NMI-8bb27a2b-7
0.344
DAR-DIA-2b784ede-44
0.344
DAR-DIA-2b784ede-30
0.342
LON-WEI-b8d98729-15
0.339
NIM-NMI-8bb27a2b-22
0.336
DAR-DIA-2b784ede-53
0.331
NIM-NMI-8bb27a2b-21
0.331
DAR-DIA-2b784ede-54
0.319
LON-WEI-b8d98729-16
0.315
DAR-DIA-2b784ede-43
0.312
LON-WEI-b8d98729-38
0.311
DAR-DIA-48c639f7-11
0.310
DAR-DIA-2b784ede-51
0.305
DAR-DIA-48c639f7-16
0.303
BRU-LEF-e1854a6f-1
0.303
DAR-DIA-2b784ede-25
0.303
ERI-UCB-fbdd3ea1-28
0.302
LON-WEI-d1c9908a-6
0.299
DAR-DIA-48c639f7-10
0.299
DAR-DIA-2b784ede-52
0.299
MAT-POS-c0143b99-1
0.299
LON-WEI-b8d98729-17
0.297
DAR-DIA-48c639f7-7
0.296
DAR-DIA-2b784ede-50
0.295
WIL-UNI-a125ac6f-2
0.294
ROB-UNI-269bf23d-1
0.294
DAR-DIA-48c639f7-2
0.291
DAR-DIA-48c639f7-15
0.290
LON-WEI-adc59df6-78
0.289
ERI-UCB-fbdd3ea1-7
0.289
DAR-DIA-48c639f7-8
0.289
ERI-UCB-fbdd3ea1-15
0.288
ALF-EVA-46063d6e-1
0.288
NIM-NMI-8bb27a2b-3
0.286
ALF-EVA-46063d6e-4
0.285
ERI-UCB-fbdd3ea1-6
0.285
ALF-EVA-719172df-5
0.284
DAR-DIA-48c639f7-1
0.284
DAR-DIA-48c639f7-6
0.283
DAR-DIA-48c639f7-17
0.282
PAU-WEI-df8f33bc-2
0.282