Molecular Properties | |
SMILES: | CC(C)(C)NC(=O)C(c1cccnc1)N(C(=O)C(=O)CNCc1ccccc1)c1cc(C(C)(C)C)on1 |
MW: | 505.27 |
Fraction sp3: | 0.39 |
HBA: | 7 |
HBD: | 2 |
Rotatable Bonds: | 9 |
TPSA: | 117.43 |
cLogP: | 3.72 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
alpha_dicarbonyl
diketo group
α-Diketones
Ketones
Filter41_12_dicarbonyl
1,2-dicarbonyl not in ring
Ketone
Long aliphatic chain
Oxalyl
AAR-POS-d2a4d1df-1
ERI-UCB-fbdd3ea1-33
0.678
LON-WEI-b8d98729-23
0.574
NIM-NMI-8bb27a2b-10
0.574
ERI-UCB-fbdd3ea1-32
0.559
NIM-NMI-8bb27a2b-4
0.481
NIM-NMI-8bb27a2b-13
0.477
LON-WEI-babf2c61-10
0.468
NIM-NMI-8bb27a2b-11
0.467
ERI-UCB-fbdd3ea1-9
0.467
ALP-POS-95f71980-16
0.466
NIM-NMI-8bb27a2b-2
0.462
NIM-NMI-8bb27a2b-14
0.460
ERI-UCB-fbdd3ea1-24
0.459
NIM-NMI-8bb27a2b-5
0.454
NIM-NMI-8bb27a2b-12
0.454
NIM-NMI-8bb27a2b-3
0.452
LON-WEI-b8d98729-15
0.451
NIM-NMI-8bb27a2b-6
0.449
ERI-UCB-fbdd3ea1-6
0.444
ERI-UCB-fbdd3ea1-7
0.439
ERI-UCB-fbdd3ea1-10
0.439
ERI-UCB-fbdd3ea1-31
0.431
ERI-UCB-fbdd3ea1-28
0.431
NIM-NMI-8bb27a2b-9
0.426
ERI-UCB-fbdd3ea1-30
0.426
ERI-UCB-fbdd3ea1-14
0.425
ERI-UCB-fbdd3ea1-8
0.425
ERI-UCB-fbdd3ea1-5
0.423
NIM-NMI-8bb27a2b-1
0.423
LON-WEI-b8d98729-46
0.421
ALP-POS-c59291d4-6
0.419
ERI-UCB-fbdd3ea1-26
0.416
ALP-POS-02c6a514-57
0.409
NIM-NMI-8bb27a2b-7
0.409
LON-WEI-adc59df6-81
0.408
LON-WEI-b8d98729-43
0.405
ALP-POS-780445ae-4
0.404
NIM-NMI-8bb27a2b-8
0.402
LON-WEI-adc59df6-40
0.400
ERI-UCB-fbdd3ea1-11
0.396
LON-WEI-adc59df6-73
0.393
ERI-UCB-fbdd3ea1-13
0.389
LON-WEI-8f408cad-8
0.388
ERI-UCB-fbdd3ea1-25
0.387
ALP-POS-88a7a97e-18
0.385
LON-WEI-8f408cad-9
0.385
ERI-UCB-fbdd3ea1-12
0.382
ERI-UCB-fbdd3ea1-29
0.380
LON-WEI-adc59df6-70
0.377
ERI-UCB-fbdd3ea1-15
0.376
LON-WEI-adc59df6-101
0.376
LON-WEI-adc59df6-78
0.375
LON-WEI-adc59df6-85
0.375
LON-WEI-adc59df6-77
0.373
PET-UNK-48ab5cd7-4
0.372
JAN-GHE-d851b096-8
0.370
ERI-UCB-fbdd3ea1-17
0.369
ALP-POS-95f71980-20
0.368
LON-WEI-adc59df6-80
0.368
ALP-POS-02c6a514-11
0.368
LON-WEI-adc59df6-84
0.366
ERI-UCB-fbdd3ea1-16
0.366
ALP-POS-95f71980-14
0.366
LON-WEI-adc59df6-83
0.365
ERI-UCB-fbdd3ea1-4
0.364
LON-WEI-b8d98729-6
0.364
LON-WEI-b8d98729-7
0.364
RAL-MED-9a5eb9cb-12
0.364
ALP-POS-305f6ec3-44
0.364
LON-WEI-adc59df6-91
0.364
LON-WEI-adc59df6-95
0.360
LON-WEI-adc59df6-74
0.360
LON-WEI-adc59df6-79
0.360
NIM-NMI-8bb27a2b-20
0.360
LON-WEI-adc59df6-87
0.360
ALP-POS-95f71980-41
0.359
LON-WEI-b8d98729-32
0.358
LON-WEI-d1c9908a-1
0.358
LON-WEI-adc59df6-103
0.357
LON-WEI-adc59df6-104
0.357
LON-WEI-adc59df6-65
0.357
ALP-POS-95f71980-4
0.355
LON-WEI-b8d98729-10
0.355
LON-WEI-adc59df6-82
0.355
ALP-POS-ced8ea4d-35
0.351
ALP-POS-95f71980-8
0.351
ERI-UCB-fbdd3ea1-27
0.350
MAT-POS-f2460aef-1
0.350
ALP-POS-95f71980-21
0.350
LON-WEI-2e27a2e5-1
0.350
MAT-POS-f2460aef-2
0.350
ALP-POS-95f71980-25
0.350
NIR-WEI-f9286bb6-2
0.349
LON-WEI-adc59df6-68
0.348
JAN-GHE-d851b096-7
0.347
ALP-POS-ced8ea4d-28
0.347
LON-WEI-babf2c61-13
0.347
ALP-POS-305f6ec3-30
0.346
LON-WEI-adc59df6-96
0.345
LON-WEI-adc59df6-62
0.345