Molecular Properties | |
SMILES: | Cn1cc(C(C(=O)NCCc2cccc(F)c2)N(C(=O)c2cocn2)c2ccc(C(C)(C)C)cc2)c(=O)n(C)c1=O |
MW: | 561.24 |
Fraction sp3: | 0.3 |
HBA: | 8 |
HBD: | 1 |
Rotatable Bonds: | 8 |
TPSA: | 119.44 |
cLogP: | 3.26 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Filter82_pyridinium
Long aliphatic chain
ALP-POS-d0876c20-11
0.772
ALP-POS-d0876c20-3
0.689
ALP-POS-d0876c20-7
0.682
ALP-POS-d0876c20-9
0.676
ALP-POS-d0876c20-1
0.673
ALP-POS-d0876c20-17
0.670
ALP-POS-d0876c20-19
0.649
ALP-POS-d0876c20-5
0.648
ALP-POS-d9b6304e-1
0.646
ALP-POS-a2344586-2
0.646
ALP-POS-d0876c20-14
0.642
ALP-POS-d0876c20-18
0.637
ALP-POS-d0876c20-6
0.636
ALP-POS-02c6a514-50
0.636
ALP-POS-d0876c20-21
0.636
ALP-POS-d0876c20-10
0.630
ALP-POS-d0876c20-16
0.618
ALP-POS-d0876c20-2
0.616
ALP-POS-d0876c20-8
0.608
ALP-POS-d0876c20-15
0.607
ALP-POS-d0876c20-24
0.605
ALP-POS-d0876c20-23
0.595
ALP-POS-d0876c20-13
0.591
ALP-POS-d0876c20-12
0.591
ALP-UNI-fe744232-18
0.580
ALP-POS-d0876c20-4
0.575
ALP-POS-95f71980-36
0.552
ALP-POS-d0876c20-22
0.547
ALP-POS-305f6ec3-56
0.544
ALP-POS-ced8ea4d-27
0.540
ALP-POS-ced8ea4d-67
0.521
ALP-POS-95f71980-37
0.521
ALF-EVA-719172df-7
0.517
ALP-POS-ced8ea4d-9
0.517
ALP-POS-305f6ec3-50
0.517
ALP-POS-a2344586-3
0.516
ALF-EVA-46063d6e-2
0.513
ALF-EVA-719172df-4
0.513
ALF-EVA-719172df-2
0.513
ALP-POS-ced8ea4d-19
0.513
ALP-POS-305f6ec3-12
0.513
ALF-EVA-719172df-1
0.513
ALP-UNI-fe744232-9
0.513
ALP-POS-ced8ea4d-16
0.512
ALP-POS-ced8ea4d-28
0.509
ALP-POS-ced8ea4d-37
0.508
ALP-UNI-fe744232-3
0.508
ALP-POS-305f6ec3-57
0.508
ALP-POS-ced8ea4d-49
0.504
ALP-POS-ced8ea4d-52
0.504
ALP-POS-ced8ea4d-5
0.504
ALP-POS-ced8ea4d-11
0.504
ALP-UNI-fe744232-14
0.504
ALP-UNI-fe744232-15
0.504
ALP-POS-95f71980-35
0.504
ALP-POS-ced8ea4d-51
0.500
ALP-POS-ced8ea4d-12
0.500
ALP-UNI-fe744232-17
0.500
ALP-POS-95f71980-10
0.496
ALP-POS-ced8ea4d-62
0.496
ALP-UNI-fe744232-12
0.496
ALP-POS-95f71980-31
0.496
PAU-WEI-df8f33bc-2
0.496
ALP-POS-305f6ec3-48
0.496
ALP-POS-02c6a514-44
0.496
MAT-POS-f2460aef-3
0.496
MAT-POS-02ae579f-1
0.495
ALP-UNI-fe744232-22
0.492
ALP-UNI-fe744232-30
0.492
ALP-POS-02c6a514-13
0.492
ALP-POS-02c6a514-19
0.492
ALP-POS-ced8ea4d-17
0.488
ALP-UNI-fe744232-19
0.488
ALP-POS-95f71980-3
0.488
ALP-UNI-fe744232-1
0.488
ALP-POS-02c6a514-22
0.487
PET-UNK-48ab5cd7-3
0.487
ALP-POS-305f6ec3-46
0.487
MIC-UNK-7c90192e-2
0.484
ALP-POS-95f71980-5
0.484
ALF-EVA-719172df-3
0.483
ALP-POS-95f71980-25
0.483
ALP-POS-95f71980-17
0.483
ALP-POS-95f71980-15
0.481
ALP-POS-95f71980-27
0.480
ALP-POS-95f71980-34
0.480
ALP-POS-ced8ea4d-10
0.480
ALP-UNI-fe744232-11
0.480
ALP-POS-ced8ea4d-39
0.479
ALP-POS-305f6ec3-2
0.479
ALP-POS-305f6ec3-49
0.479
ALP-POS-95f71980-4
0.479
ALP-POS-305f6ec3-24
0.477
ALP-POS-95f71980-8
0.476
MIC-UNK-7c90192e-1
0.476
ALP-POS-ced8ea4d-20
0.476
ALP-POS-02c6a514-34
0.476
ALP-POS-95f71980-20
0.475
ALP-POS-95f71980-14
0.475
ALP-POS-305f6ec3-27
0.475