Molecular Properties | |
SMILES: | CC(C)(C)c1ccc(N(C(=O)c2cocn2)C(C(=O)NC2CC2)c2cccnc2)cc1 |
MW: | 418.2 |
Fraction sp3: | 0.33 |
HBA: | 5 |
HBD: | 1 |
Rotatable Bonds: | 6 |
TPSA: | 88.33 |
cLogP: | 4.03 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
ALP-POS-88a7a97e-45
0.934
ALP-POS-88a7a97e-28
0.910
ALP-POS-88a7a97e-9
0.866
ALP-POS-88a7a97e-34
0.850
ALP-POS-88a7a97e-30
0.812
ALP-POS-88a7a97e-39
0.810
ALP-POS-88a7a97e-15
0.782
ALP-POS-88a7a97e-6
0.778
ALP-POS-88a7a97e-43
0.775
ALP-POS-88a7a97e-1
0.772
ALP-POS-88a7a97e-14
0.762
ALP-POS-88a7a97e-18
0.753
ALP-POS-88a7a97e-35
0.744
ALP-POS-88a7a97e-7
0.744
ALP-POS-88a7a97e-25
0.737
ALP-POS-88a7a97e-26
0.722
ALP-POS-88a7a97e-31
0.721
ALP-POS-88a7a97e-33
0.718
ALP-POS-88a7a97e-2
0.718
ALP-POS-88a7a97e-10
0.718
ALP-POS-88a7a97e-22
0.718
ALP-POS-88a7a97e-16
0.709
ALP-POS-88a7a97e-27
0.696
ALP-POS-88a7a97e-46
0.693
ALP-POS-88a7a97e-3
0.693
ALP-POS-88a7a97e-32
0.693
ALP-POS-88a7a97e-38
0.693
ALP-POS-88a7a97e-29
0.693
ALP-POS-88a7a97e-4
0.693
ALP-POS-88a7a97e-5
0.685
ALP-POS-88a7a97e-41
0.685
ALP-POS-88a7a97e-8
0.678
ALP-POS-88a7a97e-11
0.674
ALP-POS-88a7a97e-24
0.673
ALP-POS-88a7a97e-37
0.673
ALP-POS-88a7a97e-23
0.673
ALP-POS-88a7a97e-40
0.673
ALP-POS-88a7a97e-19
0.670
ALP-POS-88a7a97e-17
0.670
ALP-POS-88a7a97e-13
0.663
ALP-POS-88a7a97e-36
0.660
BRU-THA-40a53a3c-1
0.659
ALP-POS-88a7a97e-48
0.656
ALP-POS-88a7a97e-47
0.653
ALP-POS-42f3de95-2
0.649
ALP-POS-42f3de95-1
0.642
ALP-POS-88a7a97e-21
0.642
ALP-POS-88a7a97e-42
0.642
ALP-POS-02c6a514-50
0.635
LON-WEI-adc59df6-44
0.624
ALP-POS-88a7a97e-44
0.622
ALP-POS-88a7a97e-49
0.604
LON-WEI-adc59df6-14
0.591
LON-WEI-adc59df6-35
0.578
ALP-POS-88a7a97e-20
0.575
ALP-POS-42f3de95-3
0.567
LON-WEI-adc59df6-8
0.565
ALP-UNI-fe744232-18
0.559
LON-WEI-adc59df6-39
0.553
ALP-UNI-fe744232-13
0.545
ALP-POS-95f71980-36
0.543
ALP-UNI-fe744232-10
0.515
ALP-POS-ced8ea4d-27
0.515
ALP-POS-ced8ea4d-17
0.514
NIM-NMI-8bb27a2b-17
0.511
ALP-UNI-fe744232-16
0.510
ALP-UNI-fe744232-24
0.510
ALP-UNI-fe744232-21
0.509
ALP-POS-ced8ea4d-62
0.509
ALP-POS-d0876c20-5
0.505
ALP-UNI-fe744232-5
0.505
ALP-POS-ced8ea4d-9
0.505
ALP-UNI-fe744232-11
0.505
ALP-UNI-fe744232-6
0.500
ALP-UNI-fe744232-9
0.500
ALP-UNI-fe744232-17
0.500
ALP-UNI-fe744232-27
0.500
ALP-UNI-fe744232-7
0.500
ALP-POS-ced8ea4d-19
0.500
ALP-POS-ced8ea4d-16
0.500
ALP-UNI-fe744232-28
0.495
ALP-UNI-fe744232-3
0.495
ALP-UNI-fe744232-4
0.495
ALP-UNI-fe744232-8
0.495
ALP-UNI-fe744232-29
0.495
ALP-UNI-fe744232-20
0.495
ALP-POS-ced8ea4d-67
0.495
ALP-POS-d0876c20-17
0.495
ALP-POS-ced8ea4d-28
0.495
LON-WEI-adc59df6-19
0.495
ALP-POS-84f19ead-2
0.495
LON-WEI-adc59df6-30
0.495
ALP-POS-ced8ea4d-32
0.491
ALP-POS-95f71980-34
0.491
ALP-UNI-fe744232-22
0.491
ALP-UNI-fe744232-15
0.491
ALP-UNI-fe744232-14
0.491
ALP-POS-ced8ea4d-52
0.491
ALP-POS-ced8ea4d-5
0.491
ALP-POS-ced8ea4d-11
0.491