Molecular Properties | |
SMILES: | CC(C)(C)c1ccc(N(C(=O)c2cocn2)C(C(=O)NCCc2cccc(F)c2)c2c[n+]([O-])c3ccccc3[n+]2[O-])cc1 |
MW: | 583.22 |
Fraction sp3: | 0.22 |
HBA: | 6 |
HBD: | 1 |
Rotatable Bonds: | 8 |
TPSA: | 129.32 |
cLogP: | 4.28 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
N oxide
quaternary nitrogen
N-Oxides
Long aliphatic chain
Aromatic_N-Oxide_more_than_one
ALP-POS-d0876c20-17
0.651
ALP-POS-d0876c20-5
0.645
ALP-POS-d0876c20-3
0.640
ALP-POS-d0876c20-14
0.639
ALP-POS-02c6a514-50
0.633
ALP-POS-d0876c20-21
0.618
ALP-POS-d0876c20-24
0.617
ALP-POS-d0876c20-10
0.613
ALP-POS-d0876c20-11
0.611
ALP-POS-d0876c20-12
0.603
ALP-POS-d0876c20-16
0.602
ALP-POS-d0876c20-1
0.596
ALP-POS-d0876c20-20
0.595
ALP-POS-d0876c20-15
0.591
ALP-POS-d0876c20-7
0.591
ALP-POS-d0876c20-13
0.590
ALP-POS-d0876c20-2
0.586
ALP-POS-d0876c20-9
0.586
ALP-POS-d0876c20-19
0.576
ALP-POS-d9b6304e-1
0.575
ALP-POS-a2344586-2
0.575
ALP-POS-d0876c20-4
0.574
ALP-POS-d0876c20-18
0.567
ALP-UNI-fe744232-18
0.565
ALP-POS-95f71980-36
0.564
ALP-POS-d0876c20-6
0.556
ALP-POS-d0876c20-8
0.556
ALP-POS-ced8ea4d-9
0.543
ALP-POS-ced8ea4d-11
0.542
ALP-POS-d0876c20-22
0.534
ALP-POS-ced8ea4d-5
0.529
ALP-POS-ced8ea4d-27
0.526
ALP-UNI-fe744232-9
0.525
ALP-POS-ced8ea4d-17
0.524
ALP-POS-ced8ea4d-28
0.522
ALP-UNI-fe744232-3
0.521
ALP-POS-ced8ea4d-52
0.517
ALP-POS-ced8ea4d-19
0.513
ALP-POS-ced8ea4d-51
0.512
ALP-POS-ced8ea4d-12
0.512
ALP-POS-ced8ea4d-16
0.512
ALP-POS-ced8ea4d-67
0.508
ALP-POS-95f71980-37
0.508
ALP-UNI-fe744232-14
0.504
ALP-UNI-fe744232-15
0.504
ALP-UNI-fe744232-11
0.504
ALP-UNI-fe744232-17
0.500
ALP-POS-ced8ea4d-62
0.496
ALP-UNI-fe744232-12
0.496
ALP-POS-ced8ea4d-37
0.496
MAT-POS-f2460aef-3
0.496
ALP-UNI-fe744232-22
0.492
ALP-UNI-fe744232-30
0.492
ALP-UNI-fe744232-19
0.488
ALP-POS-95f71980-3
0.488
ALP-UNI-fe744232-1
0.488
ALP-POS-305f6ec3-12
0.488
PET-UNK-48ab5cd7-3
0.487
ALP-POS-305f6ec3-46
0.487
ALP-POS-95f71980-10
0.484
PET-UNK-48ab5cd7-1
0.483
ALP-POS-305f6ec3-48
0.483
ALP-POS-02c6a514-11
0.483
MAT-POS-02ae579f-1
0.482
ALP-POS-95f71980-35
0.481
ALP-POS-305f6ec3-50
0.480
ALP-POS-ced8ea4d-49
0.480
ALP-POS-ced8ea4d-39
0.480
ALP-POS-95f71980-4
0.479
ALP-POS-ced8ea4d-20
0.477
ALP-POS-02c6a514-22
0.475
ALP-POS-305f6ec3-27
0.475
ALP-POS-95f71980-33
0.473
ALP-UNI-fe744232-25
0.473
ALP-POS-02c6a514-31
0.472
ALP-POS-305f6ec3-57
0.472
ALP-POS-95f71980-25
0.471
MAT-POS-f2460aef-5
0.471
ALP-POS-95f71980-17
0.471
ALP-POS-ced8ea4d-32
0.470
ALP-POS-95f71980-15
0.470
ALP-POS-95f71980-27
0.469
ALP-POS-95f71980-28
0.469
ALP-POS-ced8ea4d-50
0.469
ALP-UNI-fe744232-13
0.469
ALP-POS-95f71980-34
0.469
ALP-POS-95f71980-11
0.469
ALP-POS-305f6ec3-56
0.467
ALP-POS-95f71980-23
0.467
ALP-POS-95f71980-38
0.466
ALP-POS-02c6a514-34
0.465
ALP-POS-02c6a514-45
0.465
ALP-POS-95f71980-20
0.464
ALP-POS-305f6ec3-38
0.463
ALP-POS-95f71980-14
0.463
ALP-POS-02c6a514-26
0.462
ALP-POS-ced8ea4d-18
0.462
LON-WEI-2e27a2e5-2
0.462
ALP-POS-95f71980-39
0.460
ALP-POS-95f71980-31
0.460