Molecular Properties | |
SMILES: | COc1ncnc(OC)c1C(C(=O)NCCc1cccc(F)c1)N(C(=O)c1cocn1)c1ccc(C(C)(C)C)cc1 |
MW: | 561.24 |
Fraction sp3: | 0.3 |
HBA: | 8 |
HBD: | 1 |
Rotatable Bonds: | 10 |
TPSA: | 119.68 |
cLogP: | 4.67 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Long aliphatic chain
ALP-POS-d0876c20-15
0.743
ALP-POS-d0876c20-19
0.721
ALP-POS-d0876c20-17
0.697
ALP-POS-d0876c20-2
0.686
ALP-POS-d0876c20-21
0.676
ALP-POS-d0876c20-5
0.673
ALP-POS-d0876c20-10
0.670
ALP-POS-d0876c20-14
0.667
ALP-POS-02c6a514-50
0.660
ALP-POS-d0876c20-11
0.651
ALP-POS-d0876c20-4
0.637
ALP-POS-d0876c20-1
0.636
ALP-POS-d0876c20-3
0.636
ALP-POS-d0876c20-7
0.630
ALP-POS-d0876c20-9
0.624
ALP-POS-d0876c20-20
0.618
ALP-POS-d0876c20-18
0.616
ALP-POS-d0876c20-6
0.615
ALP-POS-d0876c20-13
0.613
ALP-POS-d0876c20-24
0.613
ALP-POS-d0876c20-12
0.613
ALP-POS-d9b6304e-1
0.611
ALP-POS-a2344586-2
0.611
ALP-POS-d0876c20-23
0.602
ALP-POS-d0876c20-22
0.590
ALP-UNI-fe744232-18
0.587
ALP-POS-d0876c20-8
0.575
ALP-POS-ced8ea4d-19
0.573
ALP-POS-95f71980-36
0.571
ALP-POS-ced8ea4d-52
0.549
ALP-POS-ced8ea4d-27
0.545
ALP-UNI-fe744232-9
0.544
ALP-POS-ced8ea4d-67
0.540
ALP-POS-95f71980-37
0.539
ALP-POS-ced8ea4d-9
0.536
ALP-UNI-fe744232-15
0.534
ALP-UNI-fe744232-30
0.534
ALP-POS-ced8ea4d-51
0.530
ALP-POS-ced8ea4d-12
0.530
ALP-POS-ced8ea4d-16
0.530
ALP-UNI-fe744232-17
0.530
ALP-UNI-fe744232-19
0.529
ALP-POS-ced8ea4d-28
0.527
ALP-POS-ced8ea4d-37
0.526
ALP-UNI-fe744232-3
0.526
ALP-POS-ced8ea4d-62
0.526
ALP-POS-ced8ea4d-49
0.522
ALP-POS-ced8ea4d-5
0.522
ALP-POS-ced8ea4d-11
0.522
ALP-POS-ced8ea4d-39
0.522
ALP-UNI-fe744232-14
0.522
ALP-POS-ced8ea4d-17
0.517
ALP-UNI-fe744232-12
0.513
ALP-POS-95f71980-16
0.509
ALP-POS-95f71980-12
0.508
ALP-UNI-fe744232-22
0.508
ALP-POS-95f71980-11
0.508
ALP-POS-ced8ea4d-50
0.508
ALP-POS-95f71980-34
0.508
ALP-POS-95f71980-14
0.504
ALP-POS-95f71980-3
0.504
ALP-UNI-fe744232-1
0.504
ALP-POS-02c6a514-34
0.504
ALP-POS-95f71980-8
0.504
ALP-POS-95f71980-33
0.500
MAT-POS-f2460aef-5
0.500
MAT-POS-f2460aef-3
0.500
ALP-POS-95f71980-10
0.500
ALP-POS-95f71980-27
0.496
ALP-POS-95f71980-28
0.496
ALP-POS-95f71980-35
0.496
ALP-UNI-fe744232-11
0.496
ALP-POS-95f71980-23
0.496
ALP-POS-95f71980-4
0.496
ALP-POS-ced8ea4d-20
0.492
ALP-POS-ced8ea4d-44
0.492
ALP-POS-305f6ec3-12
0.492
ALF-EVA-719172df-2
0.491
PET-UNK-48ab5cd7-3
0.491
ALP-POS-305f6ec3-46
0.491
ALF-EVA-46063d6e-2
0.491
ALP-POS-ced8ea4d-8
0.488
ALP-UNI-fe744232-25
0.488
ALP-POS-95f71980-31
0.487
ALP-POS-305f6ec3-57
0.487
ALP-POS-305f6ec3-48
0.487
ALP-POS-305f6ec3-14
0.487
ALP-POS-95f71980-25
0.487
ALP-POS-02c6a514-25
0.487
ALP-POS-95f71980-17
0.487
MAT-POS-02ae579f-1
0.486
ALP-POS-ced8ea4d-32
0.484
ALP-UNI-fe744232-13
0.484
ALP-POS-ced8ea4d-10
0.484
ALP-POS-305f6ec3-50
0.483
ALP-POS-02c6a514-13
0.483
ALF-EVA-719172df-7
0.483
ALP-POS-305f6ec3-49
0.482
ALP-POS-02c6a514-12
0.482
ALP-POS-95f71980-38
0.480