Molecular Properties | |
SMILES: | C=CC(=O)N(c1cc(C(C)(C)C)on1)C(C(=O)NCCN(C)C)c1cccnc1 |
MW: | 399.23 |
Fraction sp3: | 0.43 |
HBA: | 6 |
HBD: | 1 |
Rotatable Bonds: | 8 |
TPSA: | 91.57 |
cLogP: | 2.31 |
Covalent Warhead: | ✔️ |
Covalent Fragment: | ✗ |
Long aliphatic chain
AAR-POS-d2a4d1df-1
NIM-NMI-8bb27a2b-4
0.800
NIM-NMI-8bb27a2b-2
0.790
NIM-NMI-8bb27a2b-11
0.756
ERI-UCB-fbdd3ea1-10
0.730
NIM-NMI-8bb27a2b-5
0.729
NIM-NMI-8bb27a2b-12
0.729
LON-WEI-b8d98729-23
0.725
LON-WEI-babf2c61-10
0.719
NIM-NMI-8bb27a2b-13
0.716
NIM-NMI-8bb27a2b-10
0.713
NIM-NMI-8bb27a2b-3
0.699
NIM-NMI-8bb27a2b-14
0.685
ERI-UCB-fbdd3ea1-7
0.674
NIM-NMI-8bb27a2b-6
0.667
ERI-UCB-fbdd3ea1-6
0.659
NIM-NMI-8bb27a2b-1
0.644
ERI-UCB-fbdd3ea1-5
0.644
ERI-UCB-fbdd3ea1-8
0.641
LON-WEI-b8d98729-46
0.634
LON-WEI-b8d98729-15
0.621
NIM-NMI-8bb27a2b-7
0.617
LON-WEI-adc59df6-29
0.616
LON-WEI-b8d98729-43
0.611
ERI-UCB-fbdd3ea1-28
0.608
NIM-NMI-8bb27a2b-8
0.604
NIM-NMI-8bb27a2b-9
0.604
JAN-GHE-d851b096-7
0.536
ERI-UCB-fbdd3ea1-32
0.536
LON-WEI-babf2c61-13
0.530
ERI-UCB-fbdd3ea1-24
0.529
ERI-UCB-fbdd3ea1-26
0.529
ERI-UCB-fbdd3ea1-33
0.528
LON-WEI-babf2c61-12
0.525
ERI-UCB-fbdd3ea1-31
0.521
ERI-UCB-fbdd3ea1-30
0.516
LON-WEI-babf2c61-11
0.515
DAR-DIA-2b784ede-31
0.511
ALP-POS-02c6a514-54
0.505
LON-WEI-babf2c61-14
0.495
ALP-POS-95f71980-16
0.495
ALP-POS-88a7a97e-22
0.480
LON-WEI-adc59df6-26
0.469
LON-WEI-adc59df6-17
0.469
LON-WEI-adc59df6-30
0.467
ERI-UCB-fbdd3ea1-34
0.467
LON-WEI-adc59df6-31
0.463
ERI-UCB-fbdd3ea1-29
0.463
DAR-DIA-2b784ede-35
0.462
LON-WEI-adc59df6-27
0.459
ERI-UCB-fbdd3ea1-25
0.457
LON-WEI-adc59df6-21
0.457
LON-WEI-adc59df6-47
0.456
LON-POS-586a7c45-1
0.456
PAU-WEI-5b8d5051-1
0.456
LON-WEI-adc59df6-2
0.455
LON-WEI-adc59df6-10
0.455
LON-WEI-adc59df6-25
0.452
LON-WEI-adc59df6-22
0.451
ERI-UCB-fbdd3ea1-12
0.449
LON-WEI-adc59df6-7
0.447
ERI-UCB-fbdd3ea1-13
0.443
LON-WEI-adc59df6-3
0.440
LON-WEI-adc59df6-95
0.439
NIM-NMI-8bb27a2b-24
0.439
ERI-UCB-fbdd3ea1-11
0.438
DAR-DIA-2b784ede-32
0.434
LON-WEI-adc59df6-28
0.434
NIM-NMI-8bb27a2b-16
0.434
DAR-DIA-2b784ede-33
0.433
LON-WEI-adc59df6-73
0.433
LON-WEI-adc59df6-20
0.431
LON-WEI-8f408cad-8
0.430
ERI-UCB-fbdd3ea1-15
0.429
LON-WEI-adc59df6-32
0.429
LON-WEI-adc59df6-44
0.427
LON-WEI-adc59df6-36
0.426
LON-WEI-adc59df6-40
0.426
LON-WEI-babf2c61-9
0.425
LON-WEI-8f408cad-9
0.424
ERI-UCB-fbdd3ea1-27
0.423
LON-WEI-adc59df6-81
0.421
LON-WEI-adc59df6-46
0.417
LON-WEI-adc59df6-70
0.417
ERI-UCB-fbdd3ea1-16
0.416
LON-WEI-adc59df6-19
0.415
LON-WEI-adc59df6-101
0.414
LON-WEI-adc59df6-23
0.413
ERI-UCB-fbdd3ea1-14
0.411
NIM-NMI-8bb27a2b-19
0.410
JAN-GHE-d851b096-8
0.408
NIM-NMI-8bb27a2b-18
0.408
NIM-NMI-8bb27a2b-23
0.408
LON-WEI-adc59df6-80
0.406
ERI-UCB-fbdd3ea1-17
0.406
LON-WEI-adc59df6-16
0.406
LON-WEI-adc59df6-14
0.404
LON-WEI-b8d98729-6
0.402
LON-WEI-b8d98729-7
0.402
ERI-UCB-fbdd3ea1-4
0.402
RAL-MED-9a5eb9cb-12
0.402