Molecular Properties | |
SMILES: | CC(C)(C)c1ccc(N(C(=O)c2cocn2)C(C(=O)NCCc2cccc(F)c2)c2c[nH]c(=O)[nH]c2=O)cc1 |
MW: | 533.21 |
Fraction sp3: | 0.25 |
HBA: | 6 |
HBD: | 3 |
Rotatable Bonds: | 8 |
TPSA: | 141.16 |
cLogP: | 3.23 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Long aliphatic chain
ALP-POS-d0876c20-7
0.738
ALP-POS-d0876c20-1
0.695
ALP-POS-d0876c20-11
0.695
ALP-POS-d0876c20-8
0.684
ALP-POS-d9b6304e-1
0.682
ALP-POS-a2344586-2
0.682
ALP-POS-d0876c20-17
0.676
ALP-POS-d0876c20-20
0.676
ALP-POS-d0876c20-2
0.667
ALP-POS-d0876c20-19
0.655
ALP-POS-d0876c20-5
0.654
ALP-POS-d0876c20-14
0.648
ALP-POS-d0876c20-18
0.643
ALP-POS-d0876c20-21
0.642
ALP-POS-02c6a514-50
0.642
ALP-POS-d0876c20-10
0.636
ALP-POS-d0876c20-3
0.633
ALP-POS-d0876c20-16
0.624
ALP-POS-d0876c20-15
0.613
ALP-POS-d0876c20-13
0.596
ALP-POS-d0876c20-24
0.596
ALP-POS-d0876c20-12
0.596
ALP-POS-d0876c20-23
0.586
ALP-UNI-fe744232-18
0.586
ALP-POS-d0876c20-4
0.567
ALP-POS-d0876c20-6
0.561
ALP-POS-95f71980-36
0.557
ALP-POS-d0876c20-22
0.551
ALP-POS-ced8ea4d-27
0.545
ALP-POS-a2344586-3
0.533
ALP-POS-305f6ec3-52
0.530
ALF-EVA-719172df-2
0.530
ALP-POS-ced8ea4d-67
0.526
ALP-POS-95f71980-37
0.525
ALP-POS-ced8ea4d-9
0.522
ALF-EVA-719172df-5
0.521
ALP-POS-95f71980-35
0.520
ALP-POS-ced8ea4d-19
0.517
ALP-UNI-fe744232-9
0.517
ALP-POS-ced8ea4d-16
0.517
ALP-POS-ced8ea4d-28
0.513
ALF-EVA-719172df-3
0.513
ALP-UNI-fe744232-3
0.513
ALP-UNI-fe744232-12
0.513
ALF-EVA-719172df-7
0.509
ALP-POS-305f6ec3-20
0.508
ALP-POS-ced8ea4d-52
0.508
ALP-POS-ced8ea4d-5
0.508
ALP-POS-ced8ea4d-11
0.508
ALP-UNI-fe744232-14
0.508
ALP-UNI-fe744232-15
0.508
ALF-EVA-46063d6e-2
0.504
ALP-POS-ced8ea4d-51
0.504
ALP-POS-305f6ec3-12
0.504
ALP-POS-ced8ea4d-12
0.504
ALF-EVA-719172df-1
0.504
ALP-POS-95f71980-3
0.504
ALP-UNI-fe744232-17
0.504
ALP-UNI-fe744232-19
0.504
PAU-WEI-df8f33bc-2
0.500
ALP-POS-305f6ec3-45
0.500
ALP-POS-ced8ea4d-37
0.500
ALP-POS-ced8ea4d-62
0.500
ALP-POS-305f6ec3-33
0.500
ALP-POS-02c6a514-44
0.500
MAT-POS-f2460aef-3
0.500
ALP-POS-305f6ec3-57
0.500
ALP-POS-95f71980-10
0.500
ALP-POS-95f71980-27
0.496
ALP-POS-95f71980-34
0.496
ALP-UNI-fe744232-22
0.496
ALP-UNI-fe744232-30
0.496
ALP-POS-ced8ea4d-49
0.496
ALP-POS-305f6ec3-2
0.496
ALP-POS-ced8ea4d-17
0.492
ALP-UNI-fe744232-1
0.492
ALP-POS-305f6ec3-35
0.492
ALP-POS-305f6ec3-38
0.492
PET-UNK-48ab5cd7-2
0.491
ALP-POS-ced8ea4d-18
0.488
ALP-UNI-fe744232-25
0.488
ALP-POS-a2344586-1
0.488
ALP-POS-95f71980-31
0.488
ALP-POS-305f6ec3-28
0.487
ALP-POS-95f71980-25
0.487
ALP-POS-95f71980-9
0.487
ALP-POS-02c6a514-46
0.487
ALP-POS-95f71980-17
0.487
DAR-DIA-48c639f7-10
0.487
MAT-POS-02ae579f-1
0.486
ALP-UNI-fe744232-11
0.484
ALP-POS-02c6a514-48
0.483
ALP-POS-305f6ec3-50
0.483
ALP-POS-ced8ea4d-39
0.483
ALP-POS-02c6a514-13
0.483
ALP-POS-02c6a514-19
0.483
ALP-POS-95f71980-4
0.483
ALP-POS-ced8ea4d-38
0.480
ALP-POS-95f71980-20
0.479
ALP-POS-305f6ec3-39
0.479