Molecular Properties | |
SMILES: | O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)c1ccc(NC2=NCCN2)cc1 |
MW: | 526.22 |
Fraction sp3: | 0.18 |
HBA: | 7 |
HBD: | 4 |
Rotatable Bonds: | 9 |
TPSA: | 127.4 |
cLogP: | 3.06 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Long aliphatic chain
ALP-UNI-fe744232-25
0.792
ALP-POS-1245c3fa-1
0.743
BRU-THA-92256091-24
0.743
BRU-THA-92256091-22
0.735
WIL-UNI-354943b6-2
0.731
MAT-POS-f2460aef-3
0.728
WIL-UNI-354943b6-5
0.726
BRU-THA-92256091-23
0.724
BRU-THA-92256091-8
0.723
BRU-THA-92256091-15
0.721
BRU-THA-92256091-19
0.721
BRU-THA-92256091-20
0.717
WIL-UNI-354943b6-10
0.714
BRU-THA-92256091-18
0.714
WIL-UNI-354943b6-12
0.704
BRU-THA-92256091-80
0.704
WIL-UNI-354943b6-3
0.701
WIL-UNI-354943b6-7
0.701
BRU-THA-92256091-16
0.701
BRU-THA-92256091-17
0.701
BRU-THA-92256091-14
0.701
WIL-UNI-354943b6-6
0.696
BRU-THA-92256091-21
0.694
WIL-UNI-354943b6-1
0.691
WIL-UNI-354943b6-14
0.688
WIL-UNI-354943b6-8
0.688
BRU-THA-92256091-85
0.688
BRU-THA-92256091-83
0.688
BRU-THA-92256091-86
0.685
WIL-UNI-354943b6-9
0.682
WIL-UNI-354943b6-4
0.679
BRU-THA-92256091-32
0.667
WIL-UNI-354943b6-11
0.664
BRU-THA-92256091-31
0.661
BRU-THA-92256091-30
0.661
ALP-POS-1245c3fa-2
0.657
BRU-THA-92256091-91
0.655
BRU-THA-92256091-93
0.652
BRU-THA-92256091-75
0.649
BRU-THA-92256091-84
0.644
BRU-THA-92256091-54
0.638
BRU-THA-92256091-62
0.632
BRU-THA-92256091-42
0.632
BRU-THA-92256091-60
0.629
BRU-THA-92256091-59
0.626
BRU-THA-92256091-79
0.626
BRU-THA-92256091-61
0.626
BRU-THA-92256091-67
0.624
BRU-THA-92256091-51
0.621
BRU-THA-92256091-65
0.621
BRU-THA-92256091-64
0.621
BRU-THA-92256091-68
0.619
BRU-THA-92256091-55
0.619
BRU-THA-92256091-52
0.615
BRU-THA-92256091-66
0.610
BRU-THA-92256091-44
0.605
BRU-THA-92256091-63
0.605
BRU-THA-92256091-78
0.603
BRU-THA-92256091-76
0.598
BRU-THA-92256091-92
0.592
BRU-THA-92256091-11
0.583
BRU-THA-92256091-7
0.582
BRU-THA-92256091-77
0.579
BRU-THA-92256091-12
0.576
BRU-THA-92256091-6
0.575
BRU-THA-92256091-88
0.575
ALP-POS-305f6ec3-33
0.574
ALP-POS-ced8ea4d-27
0.566
ALP-POS-02c6a514-50
0.561
ALP-POS-305f6ec3-14
0.561
ALP-UNI-fe744232-3
0.560
ALP-UNI-fe744232-12
0.559
BRU-THA-92256091-26
0.559
WIL-UNI-de614146-7
0.558
ALP-POS-ced8ea4d-9
0.557
ALP-POS-ced8ea4d-11
0.556
ALP-POS-ced8ea4d-52
0.556
ALP-UNI-fe744232-22
0.555
WIL-UNI-de614146-1
0.554
ALP-POS-305f6ec3-46
0.553
PET-UNK-48ab5cd7-3
0.553
ALP-UNI-fe744232-18
0.552
BRU-THA-92256091-13
0.552
ALP-POS-305f6ec3-38
0.552
BRU-THA-92256091-2
0.552
BRU-THA-92256091-9
0.552
ALP-POS-ced8ea4d-19
0.552
ALP-POS-95f71980-36
0.551
ALP-POS-ced8ea4d-28
0.549
ALP-POS-95f71980-17
0.549
ALP-POS-305f6ec3-48
0.548
ALP-POS-95f71980-24
0.548
PET-UNK-48ab5cd7-1
0.548
ALP-POS-95f71980-25
0.548
ALP-POS-ced8ea4d-67
0.547
ALP-POS-ced8ea4d-62
0.546
BRU-THA-92256091-50
0.545
ALP-POS-95f71980-4
0.544
ALP-POS-95f71980-23
0.543
ALP-UNI-fe744232-14
0.542