Molecular Properties | |
SMILES: | O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)c1ccc(C2(O)COC2)cc1 |
MW: | 515.2 |
Fraction sp3: | 0.21 |
HBA: | 6 |
HBD: | 3 |
Rotatable Bonds: | 9 |
TPSA: | 120.44 |
cLogP: | 2.91 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Oxetanes, thietanes
Long aliphatic chain
WIL-UNI-354943b6-4
0.804
ALP-UNI-fe744232-22
0.792
BRU-THA-92256091-24
0.773
ALP-POS-1245c3fa-1
0.773
BRU-THA-92256091-22
0.765
BRU-THA-92256091-80
0.765
WIL-UNI-354943b6-3
0.762
MAT-POS-f2460aef-3
0.758
BRU-THA-92256091-8
0.753
BRU-THA-92256091-15
0.750
BRU-THA-92256091-19
0.750
WIL-UNI-354943b6-2
0.743
BRU-THA-92256091-18
0.743
WIL-UNI-354943b6-10
0.743
BRU-THA-92256091-23
0.735
WIL-UNI-354943b6-8
0.731
BRU-THA-92256091-85
0.731
WIL-UNI-354943b6-7
0.728
BRU-THA-92256091-16
0.728
BRU-THA-92256091-14
0.728
BRU-THA-92256091-20
0.728
BRU-THA-92256091-17
0.728
WIL-UNI-354943b6-9
0.724
WIL-UNI-354943b6-5
0.721
BRU-THA-92256091-21
0.721
WIL-UNI-354943b6-14
0.714
BRU-THA-92256091-91
0.709
WIL-UNI-354943b6-11
0.704
WIL-UNI-354943b6-13
0.704
WIL-UNI-354943b6-1
0.701
BRU-THA-92256091-83
0.697
BRU-THA-92256091-84
0.696
BRU-THA-92256091-79
0.694
BRU-THA-92256091-86
0.694
BRU-THA-92256091-32
0.692
WIL-UNI-354943b6-6
0.691
BRU-THA-92256091-31
0.686
BRU-THA-92256091-30
0.686
ALP-POS-1245c3fa-2
0.683
BRU-THA-92256091-54
0.676
BRU-THA-92256091-93
0.676
BRU-THA-92256091-75
0.673
BRU-THA-92256091-55
0.670
BRU-THA-92256091-61
0.664
BRU-THA-92256091-62
0.655
BRU-THA-92256091-42
0.655
BRU-THA-92256091-59
0.649
BRU-THA-92256091-66
0.646
BRU-THA-92256091-67
0.646
BRU-THA-92256091-51
0.643
BRU-THA-92256091-65
0.643
BRU-THA-92256091-64
0.643
BRU-THA-92256091-68
0.640
BRU-THA-92256091-60
0.637
BRU-THA-92256091-52
0.637
BRU-THA-92256091-76
0.632
ALP-UNI-fe744232-11
0.628
BRU-THA-92256091-63
0.626
BRU-THA-92256091-44
0.626
BRU-THA-92256091-78
0.624
ALP-POS-305f6ec3-1
0.614
BRU-THA-92256091-92
0.612
BRU-THA-92256091-11
0.606
PET-UNK-48ab5cd7-5
0.606
BRU-THA-92256091-50
0.605
BRU-THA-92256091-7
0.604
ALP-POS-ced8ea4d-27
0.602
BRU-THA-92256091-77
0.598
ALP-UNI-fe744232-9
0.598
BRU-THA-92256091-12
0.596
ALP-POS-02c6a514-50
0.596
BRU-THA-92256091-88
0.595
ALP-POS-305f6ec3-33
0.595
ALP-POS-ced8ea4d-62
0.593
ALP-POS-ced8ea4d-9
0.591
ALP-POS-ced8ea4d-19
0.586
ALP-UNI-fe744232-18
0.586
ALP-POS-95f71980-27
0.585
BRU-THA-92256091-1
0.584
ALP-POS-95f71980-36
0.584
ALP-POS-ced8ea4d-28
0.583
PET-UNK-48ab5cd7-1
0.582
MAT-POS-f2460aef-5
0.582
BRU-THA-92256091-6
0.582
ALP-POS-305f6ec3-14
0.582
ALP-POS-ced8ea4d-67
0.580
ALP-UNI-fe744232-3
0.580
BRU-THA-92256091-39
0.579
BRU-THA-92256091-10
0.579
WIL-UNI-de614146-7
0.578
ALP-POS-95f71980-4
0.578
LON-WEI-2e27a2e5-2
0.575
ALP-POS-ced8ea4d-11
0.575
ALP-UNI-fe744232-14
0.575
ALP-POS-ced8ea4d-5
0.575
ALP-POS-ced8ea4d-52
0.575
ALP-UNI-fe744232-15
0.574
ALP-POS-305f6ec3-46
0.573
PET-UNK-48ab5cd7-3
0.573
WIL-UNI-de614146-1
0.573