Molecular Properties | |
SMILES: | C[C@H](C#N)c1ccc(N(C(=O)c2c[nH]cn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1 |
MW: | 496.2 |
Fraction sp3: | 0.18 |
HBA: | 5 |
HBD: | 2 |
Rotatable Bonds: | 9 |
TPSA: | 114.77 |
cLogP: | 4.32 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Long aliphatic chain
MAT-POS-f2460aef-1
BRU-THA-92256091-22
0.811
WIL-UNI-354943b6-2
0.804
ALP-POS-1245c3fa-1
0.800
BRU-THA-92256091-24
0.781
MAT-POS-f2460aef-3
0.765
BRU-THA-92256091-8
0.760
BRU-THA-92256091-23
0.760
BRU-THA-92256091-19
0.758
BRU-THA-92256091-15
0.758
BRU-THA-92256091-14
0.752
BRU-THA-92256091-17
0.752
WIL-UNI-354943b6-7
0.752
BRU-THA-92256091-18
0.750
WIL-UNI-354943b6-10
0.750
WIL-UNI-354943b6-5
0.745
BRU-THA-92256091-80
0.738
BRU-THA-92256091-85
0.738
BRU-THA-92256091-20
0.735
BRU-THA-92256091-16
0.735
WIL-UNI-354943b6-3
0.735
WIL-UNI-354943b6-1
0.724
WIL-UNI-354943b6-8
0.721
WIL-UNI-354943b6-12
0.721
WIL-UNI-354943b6-14
0.721
WIL-UNI-354943b6-9
0.714
BRU-THA-92256091-86
0.701
BRU-THA-92256091-32
0.699
WIL-UNI-354943b6-4
0.694
WIL-UNI-354943b6-11
0.694
WIL-UNI-354943b6-13
0.694
BRU-THA-92256091-30
0.692
BRU-THA-92256091-31
0.692
ALP-POS-1245c3fa-2
0.689
BRU-THA-92256091-83
0.688
BRU-THA-92256091-91
0.685
BRU-THA-92256091-93
0.682
WIL-UNI-354943b6-6
0.682
BRU-THA-92256091-75
0.664
BRU-THA-92256091-62
0.661
BRU-THA-92256091-42
0.661
BRU-THA-92256091-84
0.658
BRU-THA-92256091-61
0.655
BRU-THA-92256091-59
0.655
BRU-THA-92256091-79
0.655
BRU-THA-92256091-54
0.652
BRU-THA-92256091-64
0.649
BRU-THA-92256091-51
0.649
BRU-THA-92256091-65
0.649
BRU-THA-92256091-60
0.643
BRU-THA-92256091-52
0.643
BRU-THA-92256091-67
0.637
BRU-THA-92256091-66
0.637
BRU-THA-92256091-68
0.632
BRU-THA-92256091-55
0.632
BRU-THA-92256091-63
0.632
BRU-THA-92256091-44
0.632
BRU-THA-92256091-12
0.631
BRU-THA-92256091-78
0.629
BRU-THA-92256091-11
0.627
BRU-THA-92256091-7
0.625
BRU-THA-92256091-92
0.617
BRU-THA-92256091-77
0.617
ALP-UNI-fe744232-3
0.615
WIL-UNI-de614146-7
0.613
BRU-THA-92256091-76
0.610
BRU-THA-92256091-6
0.602
ALP-POS-305f6ec3-33
0.600
WIL-UNI-de614146-8
0.593
ALP-POS-ced8ea4d-27
0.593
WIL-UNI-de614146-1
0.591
ALF-EVA-719172df-6
0.590
ALP-POS-305f6ec3-14
0.587
ALP-POS-305f6ec3-48
0.587
ALP-POS-02c6a514-50
0.587
BRU-THA-92256091-88
0.586
ALP-POS-ced8ea4d-9
0.582
ALP-POS-95f71980-23
0.582
ALP-POS-ced8ea4d-5
0.580
ALP-POS-ced8ea4d-52
0.580
ALP-UNI-fe744232-14
0.580
ALP-POS-305f6ec3-46
0.578
PET-UNK-48ab5cd7-3
0.578
ALP-POS-ced8ea4d-19
0.577
ALP-POS-305f6ec3-38
0.577
ALP-POS-780445ae-6
0.577
ALP-UNI-fe744232-18
0.577
BRU-THA-92256091-27
0.577
ALP-POS-305f6ec3-12
0.575
ALP-POS-ced8ea4d-12
0.575
ALP-POS-95f71980-17
0.574
ALP-POS-ced8ea4d-28
0.574
WIL-UNI-de614146-11
0.574
WIL-UNI-de614146-5
0.573
PET-UNK-48ab5cd7-1
0.573
ALP-POS-ced8ea4d-67
0.571
BRU-THA-92256091-26
0.570
ALP-UNI-fe744232-12
0.570
ALP-POS-ced8ea4d-62
0.570
ALP-POS-02c6a514-39
0.569
ALP-POS-b0bc6a46-24
0.569