Molecular Properties | |
SMILES: | C=CC(=O)N(c1ccc(C2(Cl)CCCC2)nc1)[C@@H](C(=O)Nc1c(C)cccc1CC)c1cnccc1C |
MW: | 516.23 |
Fraction sp3: | 0.33 |
HBA: | 4 |
HBD: | 1 |
Rotatable Bonds: | 8 |
TPSA: | 75.19 |
cLogP: | 6.56 |
Covalent Warhead: | ✔️ |
Covalent Fragment: | ✔️ |
tertiary_halide_sulfate
Filter6_benzyl_halide
Alkyl Halide
DAR-DIA-2b784ede-16
0.755
DAR-DIA-2b784ede-14
0.750
DAR-DIA-2b784ede-19
0.717
DAR-DIA-2b784ede-11
0.708
DAR-DIA-2b784ede-7
0.705
DAR-DIA-2b784ede-17
0.673
DAR-DIA-2b784ede-9
0.663
DAR-DIA-2b784ede-15
0.651
DAR-DIA-2b784ede-10
0.627
DAR-DIA-2b784ede-8
0.596
DAR-DIA-2b784ede-13
0.580
DAR-DIA-2b784ede-12
0.560
DAR-DIA-2b784ede-38
0.552
DAR-DIA-2b784ede-35
0.551
DAR-DIA-2b784ede-34
0.550
DAR-DIA-2b784ede-36
0.522
DAR-DIA-2b784ede-23
0.519
LON-WEI-b8d98729-18
0.505
DAR-DIA-2b784ede-39
0.505
DAR-DIA-2b784ede-21
0.500
LON-WEI-d1c9908a-8
0.495
DAR-DIA-2b784ede-2
0.490
ERI-UCB-fbdd3ea1-1
0.477
ERI-UCB-fbdd3ea1-2
0.477
LON-WEI-b8d98729-39
0.477
DAR-DIA-2b784ede-6
0.475
LON-WEI-d1c9908a-10
0.473
LON-WEI-b8d98729-2
0.468
LON-WEI-b8d98729-29
0.464
DAR-DIA-2b784ede-47
0.457
LON-WEI-b8d98729-42
0.456
LON-WEI-b8d98729-45
0.456
DAR-DIA-2b784ede-20
0.450
DAR-DIA-2b784ede-29
0.441
LON-WEI-b8d98729-48
0.438
DAR-DIA-2b784ede-4
0.423
DAR-DIA-2b784ede-22
0.420
DAR-DIA-2b784ede-37
0.417
DAR-DIA-2b784ede-27
0.411
DAR-DIA-2b784ede-3
0.407
LON-WEI-b8d98729-46
0.407
LON-WEI-b8d98729-20
0.400
DAR-DIA-2b784ede-30
0.398
LON-WEI-adc59df6-61
0.396
DAR-DIA-2b784ede-26
0.394
DAR-DIA-2b784ede-40
0.393
DAR-DIA-2b784ede-41
0.388
ERI-UCB-fbdd3ea1-3
0.388
DAR-DIA-2b784ede-5
0.385
DAR-DIA-2b784ede-42
0.384
DAR-DIA-2b784ede-24
0.376
DAR-DIA-2b784ede-44
0.370
DAR-DIA-2b784ede-53
0.370
NIM-NMI-8bb27a2b-22
0.365
DAR-DIA-2b784ede-28
0.365
DAR-DIA-2b784ede-1
0.360
NIM-NMI-8bb27a2b-21
0.358
DAR-DIA-2b784ede-46
0.349
DAR-DIA-2b784ede-33
0.342
DAR-DIA-2b784ede-25
0.342
DAR-DIA-2b784ede-31
0.339
LON-WEI-d1c9908a-6
0.336
DAR-DIA-2b784ede-45
0.336
LON-WEI-b8d98729-16
0.331
DAR-DIA-2b784ede-48
0.331
ALF-EVA-46063d6e-1
0.323
WIL-UNI-a125ac6f-2
0.322
DAR-DIA-2b784ede-32
0.322
ROB-UNI-269bf23d-1
0.320
LON-WEI-d1c9908a-2
0.320
LON-WEI-adc59df6-50
0.319
DAR-DIA-48c639f7-17
0.318
DAR-DIA-48c639f7-11
0.315
DAR-DIA-48c639f7-15
0.315
DAR-DIA-2b784ede-54
0.314
LON-WEI-b8d98729-17
0.312
LON-WEI-d1c9908a-11
0.311
LON-WEI-adc59df6-14
0.308
LON-WEI-adc59df6-73
0.308
DAR-DIA-2b784ede-43
0.308
DAR-DIA-48c639f7-6
0.307
LON-WEI-d1c9908a-5
0.306
LON-WEI-b8d98729-11
0.306
LON-WEI-b8d98729-33
0.306
LON-WEI-b8d98729-38
0.306
JAN-GHE-d851b096-4
0.306
MAT-POS-c0143b99-1
0.305
LON-WEI-b8d98729-26
0.305
NIM-NMI-8bb27a2b-6
0.303
ALP-POS-780445ae-1
0.303
LON-WEI-adc59df6-35
0.303
DAR-DIA-48c639f7-14
0.302
DAR-DIA-48c639f7-7
0.301
RIT-AID-af4ac3d4-1
0.301
RAL-MED-9a5eb9cb-15
0.300
LON-WEI-b8d98729-32
0.299
DAR-DIA-48c639f7-12
0.299
DAR-DIA-48c639f7-18
0.299
DAR-DIA-48c639f7-16
0.299
LON-WEI-b8d98729-35
0.298