Molecular Properties | |
SMILES: | Cn1c(N2CCOCC2)c(C(C(=O)NCCc2cccc(F)c2)N(C(=O)c2cocn2)c2ccc(C(C)(C)C)cc2)c(=O)n(C)c1=O |
MW: | 646.29 |
Fraction sp3: | 0.38 |
HBA: | 10 |
HBD: | 1 |
Rotatable Bonds: | 9 |
TPSA: | 131.91 |
cLogP: | 3.09 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Filter82_pyridinium
Long aliphatic chain
ALP-POS-d0876c20-12
0.672
ALP-POS-d0876c20-22
0.672
ALP-POS-d0876c20-20
0.636
ALP-POS-d0876c20-17
0.619
ALP-POS-d0876c20-16
0.615
ALP-POS-d0876c20-2
0.613
ALP-POS-d0876c20-5
0.600
ALP-POS-d0876c20-11
0.597
ALP-POS-d0876c20-24
0.590
ALP-POS-02c6a514-50
0.590
ALP-POS-d0876c20-3
0.583
ALP-POS-d0876c20-14
0.581
ALP-POS-d0876c20-21
0.576
ALP-POS-d0876c20-10
0.571
ALP-POS-d0876c20-7
0.566
ALP-POS-d0876c20-15
0.566
ALP-POS-d0876c20-9
0.561
ALP-POS-d0876c20-1
0.557
ALP-POS-d0876c20-23
0.556
ALP-POS-a2344586-2
0.551
ALP-POS-d9b6304e-1
0.551
ALP-POS-95f71980-19
0.550
ALP-POS-d0876c20-8
0.545
ALP-POS-d0876c20-18
0.543
ALP-POS-d0876c20-19
0.540
ALP-POS-d0876c20-13
0.540
ALP-UNI-fe744232-18
0.528
ALP-POS-95f71980-36
0.516
ALP-POS-d0876c20-4
0.515
ALP-POS-ced8ea4d-16
0.504
ALP-POS-95f71980-37
0.500
ALP-POS-ced8ea4d-62
0.500
ALP-POS-305f6ec3-22
0.496
ALP-POS-ced8ea4d-51
0.492
ALP-POS-ced8ea4d-12
0.492
ALP-POS-ced8ea4d-19
0.492
ALP-POS-ced8ea4d-27
0.492
ALP-POS-305f6ec3-11
0.489
ALP-POS-95f71980-10
0.489
ALP-POS-ced8ea4d-67
0.488
ALP-POS-305f6ec3-26
0.486
ALP-POS-95f71980-35
0.485
ALP-UNI-fe744232-22
0.485
ALP-POS-ced8ea4d-9
0.484
ALP-UNI-fe744232-9
0.481
ALP-POS-305f6ec3-57
0.477
ALP-POS-ced8ea4d-37
0.477
ALP-UNI-fe744232-3
0.477
ALP-POS-ced8ea4d-28
0.476
ALP-POS-ced8ea4d-32
0.474
ALP-POS-95f71980-15
0.474
ALP-POS-95f71980-27
0.474
ALP-UNI-fe744232-11
0.474
ALP-UNI-fe744232-30
0.473
ALP-UNI-fe744232-15
0.473
ALP-POS-ced8ea4d-52
0.473
ALP-POS-ced8ea4d-5
0.473
ALP-POS-ced8ea4d-11
0.473
ALP-UNI-fe744232-14
0.473
ALP-POS-305f6ec3-56
0.472
ALP-POS-95f71980-38
0.471
ALP-POS-305f6ec3-24
0.471
ALP-POS-ced8ea4d-17
0.470
ALP-UNI-fe744232-17
0.470
ALP-POS-305f6ec3-12
0.469
ALP-UNI-fe744232-25
0.467
ALP-UNI-fe744232-12
0.466
MAT-POS-f2460aef-3
0.465
ALP-POS-88a7a97e-47
0.465
ALP-POS-95f71980-28
0.463
ALP-POS-95f71980-34
0.463
ALP-POS-ced8ea4d-10
0.463
ALP-POS-305f6ec3-50
0.462
ALP-POS-ced8ea4d-49
0.462
ALP-POS-305f6ec3-49
0.460
ALP-POS-ced8ea4d-65
0.460
ALP-POS-ced8ea4d-53
0.459
ALP-POS-95f71980-8
0.459
ALP-UNI-fe744232-19
0.459
ALP-POS-95f71980-3
0.459
ALP-UNI-fe744232-1
0.459
ALP-POS-95f71980-14
0.457
ALP-POS-305f6ec3-58
0.457
ALP-POS-305f6ec3-46
0.457
ALP-POS-95f71980-31
0.455
ALP-POS-305f6ec3-33
0.454
ALP-POS-305f6ec3-48
0.453
ALP-POS-ced8ea4d-47
0.453
ALP-UNI-fe744232-13
0.453
ALP-POS-95f71980-17
0.452
ALP-POS-95f71980-16
0.450
ALP-POS-ced8ea4d-39
0.450
ALP-POS-ced8ea4d-1
0.450
ALP-POS-305f6ec3-2
0.450
ALP-POS-95f71980-23
0.450
ALP-POS-95f71980-4
0.449
ALP-POS-ced8ea4d-38
0.449
ALP-POS-ced8ea4d-20
0.449
ALP-POS-ced8ea4d-44
0.448
ALP-POS-ced8ea4d-63
0.447