Molecular Properties | |
SMILES: | CNC(=O)c1ccc(CCNC(=O)C(c2cccnc2)N(C(=O)c2cocn2)c2ccc(OC(C)C)cc2)cc1 |
MW: | 541.23 |
Fraction sp3: | 0.23 |
HBA: | 7 |
HBD: | 2 |
Rotatable Bonds: | 11 |
TPSA: | 126.66 |
cLogP: | 3.96 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Long aliphatic chain
ALP-UNI-fe744232-6
0.814
ALP-UNI-fe744232-16
0.812
ALP-UNI-fe744232-10
0.784
ALP-UNI-fe744232-26
0.775
WIL-UNI-de614146-15
0.772
ALP-UNI-fe744232-7
0.760
ALP-UNI-fe744232-8
0.752
ALP-UNI-fe744232-21
0.748
ALP-POS-ced8ea4d-12
0.738
ALP-UNI-fe744232-24
0.723
ALP-UNI-fe744232-29
0.718
ALP-UNI-fe744232-5
0.716
ALP-UNI-fe744232-23
0.710
ALP-UNI-fe744232-27
0.709
ALP-UNI-fe744232-2
0.706
ALP-UNI-fe744232-20
0.702
ALP-UNI-fe744232-4
0.702
ALP-POS-ced8ea4d-51
0.642
WIL-UNI-de614146-4
0.620
WIL-UNI-de614146-8
0.617
ALP-POS-ced8ea4d-19
0.615
ALP-POS-ced8ea4d-67
0.609
WIL-UNI-de614146-13
0.602
ALP-UNI-fe744232-9
0.598
WIL-UNI-de614146-7
0.593
WIL-UNI-de614146-6
0.589
ALP-UNI-fe744232-15
0.588
ALP-UNI-fe744232-30
0.588
ALP-UNI-fe744232-17
0.583
ALP-POS-02c6a514-50
0.582
WIL-UNI-de614146-5
0.582
ALP-UNI-fe744232-19
0.581
ALP-UNI-fe744232-12
0.579
ALP-POS-ced8ea4d-52
0.575
ALP-POS-ced8ea4d-27
0.573
ALP-UNI-fe744232-18
0.571
ALP-POS-88a7a97e-31
0.571
WIL-UNI-de614146-10
0.570
ALP-POS-95f71980-36
0.570
ALP-POS-88a7a97e-35
0.569
ALP-UNI-fe744232-3
0.566
ALP-POS-88a7a97e-3
0.566
ALP-POS-ced8ea4d-9
0.562
WIL-UNI-de614146-12
0.562
BRU-THA-92256091-17
0.561
ALP-POS-ced8ea4d-5
0.561
ALP-POS-ced8ea4d-11
0.561
ALP-POS-ced8ea4d-39
0.561
WIL-UNI-de614146-16
0.558
ALP-POS-ced8ea4d-28
0.555
ALP-POS-88a7a97e-1
0.554
ALP-POS-88a7a97e-22
0.552
ALP-POS-ced8ea4d-62
0.552
ALP-POS-42f3de95-2
0.550
ALP-POS-88a7a97e-14
0.549
ALP-UNI-fe744232-14
0.548
ALP-POS-88a7a97e-16
0.547
ALP-UNI-fe744232-22
0.547
WIL-UNI-de614146-1
0.546
ALP-POS-ced8ea4d-32
0.545
WIL-UNI-de614146-3
0.545
ALP-POS-42f3de95-1
0.545
WIL-UNI-de614146-11
0.542
ALP-UNI-fe744232-1
0.542
ALP-POS-ced8ea4d-16
0.542
ALP-POS-88a7a97e-11
0.541
WIL-UNI-de614146-14
0.540
ALP-POS-88a7a97e-47
0.540
WIL-UNI-de614146-9
0.539
ALP-POS-88a7a97e-33
0.538
ALP-POS-88a7a97e-46
0.537
ALP-POS-88a7a97e-17
0.536
ALP-POS-88a7a97e-19
0.536
ALP-POS-ced8ea4d-49
0.534
ALP-POS-88a7a97e-13
0.532
WIL-UNI-de614146-2
0.530
ALP-POS-ced8ea4d-44
0.529
ALP-POS-95f71980-3
0.529
ALP-POS-88a7a97e-48
0.527
ALP-POS-ced8ea4d-37
0.526
ALP-UNI-fe744232-25
0.525
ALP-POS-95f71980-10
0.525
ALP-POS-88a7a97e-7
0.524
ALP-POS-88a7a97e-2
0.523
ALP-POS-88a7a97e-10
0.523
ALP-POS-88a7a97e-4
0.523
ALP-POS-88a7a97e-32
0.523
ALP-POS-88a7a97e-38
0.523
ALP-POS-88a7a97e-29
0.523
ALP-UNI-fe744232-11
0.521
ALP-POS-95f71980-27
0.520
ALP-UNI-fe744232-13
0.520
ALP-POS-88a7a97e-5
0.518
ALP-POS-ced8ea4d-17
0.516
ALP-POS-88a7a97e-18
0.514
ALP-POS-88a7a97e-8
0.514
ALP-POS-95f71980-33
0.512
ALP-POS-95f71980-28
0.508
ALP-POS-95f71980-34
0.508
ALP-POS-95f71980-35
0.508