Molecular Properties | |
SMILES: | COc1ccc(CCNC(=O)C(c2cccnc2)N(C(=O)c2c[nH]cn2)c2ccc(OC(C)C)cc2)cn1 |
MW: | 514.23 |
Fraction sp3: | 0.25 |
HBA: | 7 |
HBD: | 2 |
Rotatable Bonds: | 11 |
TPSA: | 122.33 |
cLogP: | 3.74 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Long aliphatic chain
WIL-UNI-de614146-7
0.839
WIL-UNI-de614146-4
0.794
WIL-UNI-de614146-11
0.775
WIL-UNI-de614146-8
0.773
ALP-UNI-fe744232-21
0.772
WIL-UNI-de614146-5
0.765
WIL-UNI-de614146-6
0.752
WIL-UNI-de614146-15
0.745
WIL-UNI-de614146-1
0.743
BRU-THA-92256091-17
0.735
WIL-UNI-de614146-13
0.731
WIL-UNI-de614146-12
0.723
WIL-UNI-de614146-3
0.720
WIL-UNI-de614146-14
0.713
WIL-UNI-de614146-16
0.699
WIL-UNI-de614146-2
0.699
WIL-UNI-de614146-9
0.692
BRU-THA-92256091-19
0.642
BRU-THA-92256091-16
0.639
ALP-UNI-fe744232-10
0.638
BRU-THA-92256091-18
0.606
ALP-UNI-fe744232-6
0.606
WIL-UNI-354943b6-14
0.598
ALP-UNI-fe744232-23
0.596
ALP-UNI-fe744232-7
0.591
ALP-UNI-fe744232-16
0.587
ALP-UNI-fe744232-8
0.586
BRU-THA-92256091-30
0.586
BRU-THA-92256091-23
0.586
ALP-UNI-fe744232-2
0.581
BRU-THA-92256091-22
0.578
MAT-POS-f2460aef-3
0.573
BRU-THA-92256091-31
0.571
ALP-UNI-fe744232-28
0.570
ALP-POS-1245c3fa-1
0.569
BRU-THA-92256091-24
0.569
BRU-THA-92256091-93
0.568
ALP-UNI-fe744232-26
0.565
WIL-UNI-354943b6-10
0.562
ALP-POS-ced8ea4d-12
0.561
ALP-UNI-fe744232-24
0.559
ALP-UNI-fe744232-5
0.554
BRU-THA-92256091-15
0.554
BRU-THA-92256091-20
0.553
BRU-THA-92256091-14
0.553
BRU-THA-92256091-8
0.550
BRU-THA-92256091-84
0.549
ALP-UNI-fe744232-27
0.549
WIL-UNI-354943b6-2
0.549
WIL-UNI-354943b6-5
0.548
BRU-THA-92256091-21
0.548
ALP-UNI-fe744232-29
0.544
BRU-THA-92256091-80
0.543
WIL-UNI-354943b6-3
0.539
WIL-UNI-354943b6-7
0.539
ALP-POS-e980f4ea-12
0.535
WIL-UNI-354943b6-1
0.534
ALP-UNI-fe744232-4
0.530
ALP-UNI-fe744232-20
0.530
WIL-UNI-354943b6-8
0.530
WIL-UNI-354943b6-12
0.530
BRU-THA-92256091-85
0.530
BRU-THA-92256091-86
0.529
WIL-UNI-354943b6-6
0.529
WIL-UNI-354943b6-9
0.525
WIL-UNI-354943b6-4
0.525
WIL-UNI-354943b6-11
0.525
BRU-THA-92256091-32
0.522
BRU-THA-92256091-42
0.521
WIL-UNI-354943b6-13
0.512
BRU-THA-92256091-83
0.508
ALP-POS-1245c3fa-2
0.500
BRU-THA-92256091-44
0.500
BRU-THA-92256091-65
0.500
BRU-THA-92256091-92
0.500
BRU-THA-92256091-91
0.496
BRU-THA-92256091-66
0.492
BRU-THA-92256091-61
0.492
BRU-THA-92256091-64
0.488
BRU-THA-92256091-51
0.488
BRU-THA-92256091-60
0.484
BRU-THA-92256091-52
0.484
BRU-THA-92256091-62
0.484
BRU-THA-92256091-75
0.483
ALP-POS-ced8ea4d-51
0.483
ALP-POS-ced8ea4d-19
0.483
BRU-THA-92256091-54
0.480
BRU-THA-92256091-59
0.480
BRU-THA-40a53a3c-1
0.478
BRU-THA-92256091-55
0.476
BRU-THA-92256091-67
0.468
BRU-THA-92256091-79
0.468
BRU-THA-92256091-63
0.465
BRU-THA-92256091-68
0.465
ALP-POS-42f3de95-2
0.462
BRU-THA-92256091-12
0.460
ALP-POS-e980f4ea-51
0.458
ALP-POS-e980f4ea-19
0.458
ALP-POS-ced8ea4d-67
0.455
BRU-THA-92256091-78
0.454