Molecular Properties | |
SMILES: | CC(C)Oc1ccc(N(C(=O)c2cocn2)C(C(=O)NCCc2cccnc2)c2cccnc2)cc1 |
MW: | 485.21 |
Fraction sp3: | 0.22 |
HBA: | 7 |
HBD: | 1 |
Rotatable Bonds: | 10 |
TPSA: | 110.45 |
cLogP: | 4.0 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Long aliphatic chain
ALP-UNI-fe744232-21
0.840
ALP-UNI-fe744232-16
0.835
ALP-UNI-fe744232-8
0.828
ALP-UNI-fe744232-6
0.817
ALP-UNI-fe744232-7
0.817
ALP-UNI-fe744232-24
0.815
ALP-POS-ced8ea4d-12
0.811
ALP-UNI-fe744232-28
0.784
ALP-UNI-fe744232-26
0.776
ALP-UNI-fe744232-5
0.768
ALP-UNI-fe744232-27
0.760
ALP-UNI-fe744232-23
0.760
WIL-UNI-de614146-7
0.755
ALP-UNI-fe744232-4
0.753
ALP-UNI-fe744232-20
0.753
ALP-UNI-fe744232-29
0.753
ALP-UNI-fe744232-2
0.738
ALP-POS-ced8ea4d-51
0.703
ALP-POS-ced8ea4d-19
0.673
ALP-POS-ced8ea4d-67
0.667
WIL-UNI-de614146-6
0.644
ALP-UNI-fe744232-30
0.642
WIL-UNI-de614146-10
0.638
WIL-UNI-de614146-12
0.631
WIL-UNI-de614146-8
0.627
ALP-POS-ced8ea4d-27
0.627
WIL-UNI-de614146-5
0.621
ALP-POS-02c6a514-50
0.621
WIL-UNI-de614146-4
0.615
ALP-POS-ced8ea4d-9
0.615
BRU-THA-92256091-17
0.613
ALP-POS-ced8ea4d-52
0.613
ALP-POS-ced8ea4d-5
0.613
ALP-UNI-fe744232-18
0.610
ALP-POS-ced8ea4d-28
0.608
ALP-POS-ced8ea4d-32
0.605
ALP-UNI-fe744232-3
0.604
ALP-POS-ced8ea4d-62
0.602
ALP-UNI-fe744232-14
0.598
ALP-POS-ced8ea4d-11
0.598
ALP-POS-ced8ea4d-39
0.598
WIL-UNI-de614146-13
0.596
ALP-POS-88a7a97e-35
0.594
ALP-UNI-fe744232-9
0.593
WIL-UNI-de614146-15
0.593
ALP-POS-95f71980-36
0.593
ALP-UNI-fe744232-1
0.591
ALP-POS-88a7a97e-4
0.590
ALP-UNI-fe744232-12
0.587
ALP-POS-ced8ea4d-49
0.583
ALP-UNI-fe744232-15
0.582
ALP-UNI-fe744232-22
0.582
WIL-UNI-de614146-3
0.581
ALP-POS-88a7a97e-31
0.580
WIL-UNI-de614146-16
0.579
ALP-UNI-fe744232-17
0.577
WIL-UNI-de614146-11
0.577
ALP-POS-95f71980-3
0.577
ALP-POS-ced8ea4d-44
0.577
ALP-POS-ced8ea4d-16
0.577
ALP-POS-88a7a97e-22
0.576
WIL-UNI-de614146-14
0.575
ALP-UNI-fe744232-19
0.575
ALP-POS-88a7a97e-3
0.574
WIL-UNI-de614146-9
0.574
ALP-POS-ced8ea4d-37
0.574
ALP-POS-88a7a97e-14
0.573
ALP-POS-42f3de95-2
0.571
ALP-POS-88a7a97e-16
0.570
WIL-UNI-de614146-1
0.566
ALP-UNI-fe744232-11
0.566
ALP-POS-42f3de95-1
0.566
ALP-POS-95f71980-28
0.565
ALP-POS-95f71980-27
0.565
WIL-UNI-de614146-2
0.565
ALP-POS-ced8ea4d-17
0.561
ALP-POS-88a7a97e-33
0.560
ALP-POS-88a7a97e-46
0.559
ALP-POS-88a7a97e-19
0.558
ALP-POS-88a7a97e-17
0.558
ALP-UNI-fe744232-25
0.557
ALP-POS-95f71980-33
0.557
ALP-POS-95f71980-10
0.557
ALP-POS-88a7a97e-13
0.552
ALP-UNI-fe744232-13
0.552
ALP-POS-95f71980-35
0.552
ALP-POS-95f71980-34
0.552
ALP-POS-e980f4ea-12
0.550
ALP-POS-88a7a97e-48
0.547
ALP-POS-88a7a97e-11
0.547
ALP-POS-88a7a97e-1
0.546
ALP-POS-88a7a97e-47
0.546
ALP-POS-88a7a97e-7
0.545
ALP-POS-95f71980-37
0.545
ALP-POS-88a7a97e-10
0.545
ALP-POS-88a7a97e-2
0.545
ALP-POS-88a7a97e-32
0.544
ALP-POS-88a7a97e-29
0.544
ALP-POS-88a7a97e-38
0.544
ALP-POS-88a7a97e-5
0.538