Molecular Properties | |
SMILES: | CC(C)Oc1ccc(N(C(=O)c2cocn2)C(C(=O)NCCc2ccc(-n3cnnc3)cc2)c2cccnc2)cc1 |
MW: | 551.23 |
Fraction sp3: | 0.2 |
HBA: | 9 |
HBD: | 1 |
Rotatable Bonds: | 11 |
TPSA: | 128.27 |
cLogP: | 4.18 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Long aliphatic chain
ALP-UNI-fe744232-6
0.806
ALP-UNI-fe744232-16
0.804
WIL-UNI-de614146-13
0.784
ALP-UNI-fe744232-10
0.776
ALP-UNI-fe744232-28
0.775
ALP-UNI-fe744232-7
0.752
ALP-UNI-fe744232-8
0.745
ALP-UNI-fe744232-21
0.740
ALP-POS-ced8ea4d-12
0.731
ALP-UNI-fe744232-29
0.728
ALP-UNI-fe744232-24
0.716
ALP-UNI-fe744232-5
0.709
ALP-UNI-fe744232-23
0.704
ALP-UNI-fe744232-27
0.702
ALP-UNI-fe744232-2
0.700
ALP-UNI-fe744232-4
0.695
ALP-UNI-fe744232-20
0.695
ALP-UNI-fe744232-14
0.689
ALP-POS-ced8ea4d-51
0.636
WIL-UNI-de614146-4
0.615
WIL-UNI-de614146-8
0.611
ALP-POS-ced8ea4d-19
0.609
ALP-POS-ced8ea4d-67
0.604
ALP-UNI-fe744232-30
0.596
WIL-UNI-de614146-15
0.593
ALP-UNI-fe744232-1
0.591
WIL-UNI-de614146-7
0.587
WIL-UNI-de614146-6
0.584
WIL-UNI-de614146-5
0.577
ALP-POS-ced8ea4d-52
0.570
ALP-POS-ced8ea4d-27
0.568
WIL-UNI-de614146-16
0.566
WIL-UNI-de614146-10
0.565
ALP-POS-95f71980-3
0.564
ALP-POS-02c6a514-50
0.562
ALP-UNI-fe744232-3
0.561
ALP-POS-ced8ea4d-9
0.558
WIL-UNI-de614146-12
0.558
BRU-THA-92256091-17
0.557
ALP-POS-ced8ea4d-5
0.557
ALP-POS-ced8ea4d-11
0.557
ALP-UNI-fe744232-18
0.553
ALP-POS-ced8ea4d-28
0.550
ALP-POS-88a7a97e-35
0.548
ALP-POS-ced8ea4d-62
0.547
ALP-POS-95f71980-33
0.545
ALP-POS-42f3de95-2
0.545
ALP-POS-ced8ea4d-39
0.543
WIL-UNI-de614146-1
0.542
ALP-POS-ced8ea4d-32
0.540
WIL-UNI-de614146-3
0.540
ALP-POS-95f71980-36
0.538
ALP-UNI-fe744232-9
0.538
ALP-POS-ced8ea4d-16
0.538
WIL-UNI-de614146-11
0.538
ALP-POS-88a7a97e-31
0.537
WIL-UNI-de614146-14
0.535
WIL-UNI-de614146-9
0.534
ALP-UNI-fe744232-12
0.534
ALP-POS-95f71980-10
0.533
ALP-POS-88a7a97e-22
0.533
ALP-POS-88a7a97e-3
0.532
ALP-POS-88a7a97e-19
0.532
ALP-POS-ced8ea4d-49
0.530
WIL-UNI-354943b6-7
0.530
ALP-UNI-fe744232-15
0.529
ALP-UNI-fe744232-22
0.529
ALP-POS-88a7a97e-14
0.529
ALP-POS-95f71980-28
0.528
ALP-POS-95f71980-35
0.528
ALP-POS-88a7a97e-16
0.528
ALP-POS-88a7a97e-13
0.527
ALP-POS-42f3de95-1
0.526
WIL-UNI-de614146-2
0.526
ALP-UNI-fe744232-17
0.525
ALP-POS-ced8ea4d-44
0.525
ALP-UNI-fe744232-19
0.525
ALP-POS-ced8ea4d-37
0.521
ALP-POS-88a7a97e-33
0.519
ALP-POS-88a7a97e-29
0.518
ALP-POS-88a7a97e-38
0.518
ALP-POS-88a7a97e-46
0.518
ALP-POS-88a7a97e-17
0.518
ALP-UNI-fe744232-11
0.516
ALP-POS-95f71980-27
0.516
ALP-UNI-fe744232-13
0.516
ALP-POS-95f71980-15
0.516
ALP-POS-88a7a97e-5
0.514
ALP-POS-e980f4ea-12
0.513
ALP-POS-ced8ea4d-17
0.512
ALP-POS-88a7a97e-11
0.509
ALP-POS-88a7a97e-48
0.509
ALP-POS-88a7a97e-47
0.509
ALP-UNI-fe744232-25
0.508
ALP-POS-88a7a97e-1
0.505
ALP-POS-88a7a97e-7
0.505
ALP-POS-88a7a97e-10
0.505
ALP-POS-88a7a97e-2
0.505
ALP-POS-88a7a97e-32
0.505
ALP-POS-88a7a97e-4
0.505