Molecular Properties | |
SMILES: | COc1cc(CCNC(=O)C(c2cccnc2)N(C(=O)c2cocn2)c2ccc(OC(C)C)cc2)ccn1 |
MW: | 515.22 |
Fraction sp3: | 0.25 |
HBA: | 8 |
HBD: | 1 |
Rotatable Bonds: | 11 |
TPSA: | 119.68 |
cLogP: | 4.01 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Long aliphatic chain
WIL-UNI-de614146-11
0.779
ALP-UNI-fe744232-21
0.777
ALP-UNI-fe744232-16
0.770
ALP-POS-ced8ea4d-12
0.767
ALP-UNI-fe744232-10
0.760
ALP-UNI-fe744232-6
0.755
ALP-UNI-fe744232-2
0.750
ALP-UNI-fe744232-7
0.738
ALP-UNI-fe744232-24
0.735
ALP-UNI-fe744232-8
0.731
ALP-UNI-fe744232-28
0.710
ALP-UNI-fe744232-26
0.704
ALP-UNI-fe744232-5
0.695
ALP-UNI-fe744232-27
0.689
ALP-UNI-fe744232-4
0.682
ALP-UNI-fe744232-20
0.682
ALP-UNI-fe744232-29
0.682
ALP-POS-ced8ea4d-19
0.673
ALP-POS-ced8ea4d-51
0.670
ALP-POS-ced8ea4d-67
0.636
ALP-UNI-fe744232-30
0.628
ALP-POS-ced8ea4d-27
0.615
ALP-POS-ced8ea4d-52
0.602
WIL-UNI-de614146-10
0.596
ALP-POS-02c6a514-50
0.595
ALP-POS-ced8ea4d-9
0.589
ALP-POS-ced8ea4d-5
0.588
BRU-THA-92256091-17
0.588
WIL-UNI-de614146-8
0.586
WIL-UNI-de614146-1
0.585
ALP-UNI-fe744232-18
0.584
ALP-POS-ced8ea4d-28
0.582
ALP-UNI-fe744232-3
0.579
ALP-POS-ced8ea4d-62
0.578
WIL-UNI-de614146-7
0.577
WIL-UNI-de614146-4
0.575
WIL-UNI-de614146-12
0.575
ALP-UNI-fe744232-14
0.574
ALP-POS-ced8ea4d-11
0.574
ALP-POS-ced8ea4d-39
0.574
WIL-UNI-de614146-6
0.574
ALP-UNI-fe744232-22
0.573
ALP-POS-ced8ea4d-32
0.569
ALP-UNI-fe744232-9
0.569
ALP-POS-95f71980-36
0.569
ALP-UNI-fe744232-1
0.568
WIL-UNI-de614146-5
0.566
ALP-UNI-fe744232-12
0.564
ALP-POS-ced8ea4d-49
0.560
ALP-UNI-fe744232-15
0.559
ALP-POS-ced8ea4d-16
0.555
ALP-POS-ced8ea4d-44
0.555
ALP-POS-95f71980-3
0.555
ALP-UNI-fe744232-17
0.555
ALP-UNI-fe744232-19
0.554
WIL-UNI-de614146-13
0.546
ALP-UNI-fe744232-11
0.545
ALP-POS-95f71980-34
0.545
ALP-POS-95f71980-27
0.545
WIL-UNI-de614146-15
0.542
ALP-POS-88a7a97e-31
0.541
ALP-POS-ced8ea4d-17
0.541
ALP-POS-ced8ea4d-37
0.538
ALP-POS-88a7a97e-35
0.538
ALP-POS-95f71980-10
0.537
ALP-POS-95f71980-33
0.537
ALP-UNI-fe744232-25
0.537
ALP-POS-88a7a97e-3
0.536
ALP-POS-ced8ea4d-10
0.533
ALP-POS-95f71980-28
0.532
ALP-POS-ced8ea4d-50
0.532
ALP-POS-95f71980-35
0.532
ALP-UNI-fe744232-13
0.532
ALP-POS-88a7a97e-16
0.532
WIL-UNI-de614146-3
0.530
WIL-UNI-de614146-16
0.530
ALP-POS-e980f4ea-12
0.530
ALP-POS-ced8ea4d-20
0.528
ALP-POS-ced8ea4d-53
0.528
WIL-UNI-de614146-14
0.526
WIL-UNI-de614146-9
0.525
ALP-POS-88a7a97e-22
0.523
ALP-POS-88a7a97e-33
0.523
ALP-POS-42f3de95-2
0.522
ALP-POS-ced8ea4d-47
0.520
ALP-POS-95f71980-15
0.520
ALP-POS-88a7a97e-14
0.519
ALP-POS-42f3de95-1
0.517
ALP-POS-95f71980-14
0.517
WIL-UNI-de614146-2
0.517
ALP-POS-ced8ea4d-63
0.517
ALP-POS-ced8ea4d-15
0.516
ALP-POS-95f71980-38
0.516
ALP-POS-95f71980-9
0.513
ALP-POS-95f71980-37
0.512
ALP-POS-ced8ea4d-59
0.512
ALP-POS-ced8ea4d-8
0.512
ALP-POS-88a7a97e-46
0.509
ALP-POS-88a7a97e-29
0.509
ALP-POS-88a7a97e-19
0.509