Molecular Properties | |
SMILES: | COc1ccc(NC(=O)C(c2cccnc2)N(C(=O)/C=C/CN(C)C)c2ccc(C(F)(F)F)cc2)cc1 |
MW: | 512.532 |
Fraction sp3: | 0.22 |
HBA: | 5 |
HBD: | 1 |
Rotatable Bonds: | 9 |
TPSA: | 74.77 |
cLogP: | 4.9398 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✔️ |
Activated double bonds (2)
vinyl michael acceptor1
AAR-POS-0daf6b7e-21
RAL-MED-9a5eb9cb-4
0.805
LON-WEI-b8d98729-27
0.761
RAL-MED-9a5eb9cb-1
0.692
LON-WEI-d1c9908a-7
0.645
NIM-NMI-8bb27a2b-25
0.635
RIT-AID-af4ac3d4-1
0.632
BRU-LEF-973da26b-1
0.606
LON-WEI-b8d98729-47
0.588
RAL-MED-9a5eb9cb-9
0.585
LON-WEI-b8d98729-12
0.582
LON-WEI-b8d98729-37
0.563
RAL-MED-9a5eb9cb-3
0.562
LON-WEI-d1c9908a-5
0.554
LON-WEI-8f408cad-10
0.544
NIM-NMI-8bb27a2b-26
0.538
RAL-MED-9a5eb9cb-10
0.527
RAL-MED-9a5eb9cb-6
0.522
LON-WEI-adc59df6-41
0.520
RAL-MED-9a5eb9cb-14
0.516
NIM-NMI-8bb27a2b-24
0.515
NIM-NMI-8bb27a2b-19
0.515
NIM-NMI-8bb27a2b-22
0.505
BRU-LEF-e1854a6f-1
0.505
LON-WEI-adc59df6-13
0.505
LON-WEI-b8d98729-35
0.500
LON-WEI-b8d98729-33
0.495
LON-WEI-adc59df6-12
0.495
NIM-NMI-8bb27a2b-23
0.495
RAL-MED-9a5eb9cb-12
0.495
ERI-UCB-fbdd3ea1-4
0.495
BRU-LEF-8bac3ce8-1
0.490
LON-WEI-b8d98729-25
0.486
ERI-UCB-fbdd3ea1-1
0.486
LON-WEI-b8d98729-39
0.486
ERI-UCB-fbdd3ea1-2
0.486
LON-WEI-b8d98729-41
0.485
NIM-NMI-8bb27a2b-17
0.485
LON-WEI-adc59df6-15
0.481
LON-WEI-adc59df6-37
0.481
NIM-NMI-8bb27a2b-18
0.481
NIM-NMI-8bb27a2b-16
0.480
NIM-NMI-8bb27a2b-21
0.477
RAL-MED-9a5eb9cb-11
0.473
LON-WEI-d1c9908a-3
0.472
RAL-MED-9a5eb9cb-18
0.469
NIM-NMI-8bb27a2b-20
0.467
RAL-MED-9a5eb9cb-15
0.466
RAL-MED-9a5eb9cb-8
0.466
LON-WEI-adc59df6-45
0.464
LON-WEI-b8d98729-22
0.458
NIM-NMI-8bb27a2b-28
0.458
LON-WEI-b8d98729-24
0.457
NIM-NMI-8bb27a2b-15
0.457
LON-WEI-adc59df6-46
0.449
RAL-MED-9a5eb9cb-16
0.444
LON-WEI-babf2c61-9
0.441
LON-WEI-adc59df6-24
0.441
NIM-NMI-8bb27a2b-27
0.438
WIL-UNI-a125ac6f-1
0.437
LON-WEI-d1c9908a-11
0.435
LON-WEI-adc59df6-18
0.435
LON-WEI-adc59df6-5
0.431
ERI-UCB-fbdd3ea1-3
0.431
LON-WEI-d1c9908a-2
0.431
RAL-MED-9a5eb9cb-2
0.430
LON-WEI-b8d98729-40
0.429
LON-WEI-adc59df6-3
0.429
LON-WEI-adc59df6-26
0.429
LON-WEI-b8d98729-14
0.427
LON-WEI-b8d98729-11
0.427
LON-WEI-adc59df6-30
0.426
LON-WEI-adc59df6-4
0.425
LON-WEI-b8d98729-28
0.425
LON-WEI-adc59df6-43
0.425
LON-WEI-adc59df6-29
0.423
LON-WEI-adc59df6-91
0.419
NIM-NMI-8bb27a2b-8
0.417
LON-WEI-adc59df6-11
0.417
JAN-GHE-d851b096-4
0.417
LON-WEI-adc59df6-21
0.416
LON-WEI-adc59df6-42
0.415
RAL-MED-9a5eb9cb-17
0.415
LON-WEI-d1c9908a-12
0.414
LON-WEI-adc59df6-38
0.413
RAL-MED-9a5eb9cb-7
0.412
LON-WEI-b8d98729-8
0.412
LON-WEI-adc59df6-31
0.410
LON-WEI-b8d98729-30
0.409
LON-WEI-adc59df6-27
0.407
LON-WEI-8f408cad-8
0.406
LON-WEI-b8d98729-36
0.405
LON-WEI-d1c9908a-4
0.405
LON-WEI-adc59df6-44
0.404
LON-WEI-adc59df6-36
0.404
LON-WEI-d1c9908a-10
0.402
LON-WEI-adc59df6-9
0.402
LON-WEI-adc59df6-33
0.402
LON-WEI-adc59df6-16
0.398
LON-WEI-d1c9908a-9
0.398
LON-WEI-adc59df6-28
0.398