Molecular Properties | |
SMILES: | O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cnc[nH]1)c1ccc(C(F)(F)F)nc1 |
MW: | 512.16 |
Fraction sp3: | 0.16 |
HBA: | 5 |
HBD: | 2 |
Rotatable Bonds: | 8 |
TPSA: | 103.87 |
cLogP: | 4.1 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
high halogen content (>3)
Long aliphatic chain
ALP-POS-e980f4ea-49
0.781
ALP-POS-e980f4ea-39
0.763
ALP-POS-e980f4ea-28
0.753
ALP-POS-e980f4ea-9
0.750
BRU-THA-92256091-32
0.745
ALP-POS-e980f4ea-27
0.737
ALP-POS-e980f4ea-67
0.735
ALP-POS-e980f4ea-5
0.727
ALP-POS-e980f4ea-52
0.717
ALP-POS-e980f4ea-19
0.714
ALP-POS-ced8ea4d-37
0.703
ALP-POS-e980f4ea-18
0.695
ALP-POS-e980f4ea-17
0.695
ALP-POS-e980f4ea-12
0.693
ALP-POS-e980f4ea-51
0.693
ALP-POS-e980f4ea-11
0.693
ALP-POS-e980f4ea-63
0.680
ALP-POS-e980f4ea-62
0.680
ALP-POS-e980f4ea-16
0.676
ALP-POS-e980f4ea-44
0.667
ALP-POS-e980f4ea-10
0.664
ALP-POS-e980f4ea-24
0.664
ALP-POS-e980f4ea-38
0.660
ALP-POS-e980f4ea-36
0.657
ALP-POS-e980f4ea-21
0.648
ALP-POS-e980f4ea-8
0.648
ALP-POS-e980f4ea-20
0.648
ALP-POS-e980f4ea-59
0.645
ALP-POS-e980f4ea-53
0.642
ALP-POS-e980f4ea-65
0.642
ALP-POS-e980f4ea-50
0.636
ALP-POS-e980f4ea-47
0.636
ALP-POS-e980f4ea-32
0.634
ALP-POS-e980f4ea-25
0.625
ALP-POS-e980f4ea-15
0.622
ALP-POS-e980f4ea-1
0.614
ALP-POS-e980f4ea-7
0.610
ALP-POS-305f6ec3-59
0.606
ALP-POS-e980f4ea-34
0.606
ALP-POS-e980f4ea-35
0.598
ALP-POS-e980f4ea-30
0.593
ALP-POS-e980f4ea-64
0.592
ALP-POS-e980f4ea-22
0.585
ALP-POS-e980f4ea-13
0.585
PET-UNK-48ab5cd7-2
0.585
ALP-POS-e980f4ea-54
0.581
BRU-THA-92256091-31
0.578
ALP-POS-e980f4ea-66
0.578
ALP-POS-e980f4ea-45
0.577
ALP-POS-02c6a514-52
0.575
BRU-THA-92256091-15
0.574
LON-WEI-2e27a2e5-2
0.573
BRU-THA-92256091-8
0.571
ALP-POS-305f6ec3-52
0.569
ALP-POS-02c6a514-46
0.565
MAT-POS-f2460aef-3
0.565
ALP-POS-e980f4ea-41
0.565
BRU-THA-92256091-30
0.564
ALP-POS-305f6ec3-33
0.564
ALP-POS-e980f4ea-2
0.564
LON-WEI-babf2c61-9
0.562
BRU-THA-92256091-24
0.561
ALP-POS-1245c3fa-1
0.561
BRU-THA-92256091-14
0.559
ALP-POS-02c6a514-26
0.557
ALP-POS-02c6a514-22
0.556
BRU-THA-92256091-63
0.556
BRU-THA-92256091-22
0.556
BRU-THA-92256091-18
0.555
ALP-POS-305f6ec3-39
0.555
WIL-UNI-354943b6-10
0.555
ALP-POS-e980f4ea-14
0.554
ALP-POS-02c6a514-11
0.552
ALP-POS-95f71980-2
0.551
ALP-POS-02c6a514-49
0.550
ALP-POS-305f6ec3-6
0.550
ALP-POS-305f6ec3-57
0.550
BRU-THA-92256091-23
0.550
ALP-POS-e980f4ea-58
0.550
ALP-POS-02c6a514-12
0.546
BRU-THA-92256091-19
0.545
ALP-POS-ced8ea4d-9
0.545
ALP-POS-305f6ec3-2
0.545
ALP-POS-95f71980-23
0.545
ALP-POS-305f6ec3-19
0.545
ALP-POS-ced8ea4d-49
0.545
ALP-POS-e980f4ea-6
0.544
ALP-POS-e980f4ea-43
0.544
ALP-POS-e980f4ea-56
0.544
MAT-POS-f2460aef-2
0.542
PET-UNK-7d68125a-4
0.542
MAT-POS-f2460aef-1
0.542
LON-WEI-2e27a2e5-1
0.542
ALP-POS-95f71980-21
0.542
ALP-POS-305f6ec3-27
0.541
PET-UNK-48ab5cd7-3
0.541
WIL-UNI-354943b6-2
0.541
ALP-POS-305f6ec3-3
0.541
ALP-POS-e980f4ea-40
0.540
ALP-POS-95f71980-1
0.540