Molecular Properties | |
SMILES: | COc1cc(CCNC(=O)C(c2cccnc2)N(C(=O)c2c[nH]cn2)c2ccc(OC(C)C)cc2)ccn1 |
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
ALP-UNI-fe744232-23
0.779
WIL-UNI-de614146-10
0.775
WIL-UNI-de614146-8
0.768
BRU-THA-92256091-17
0.765
WIL-UNI-de614146-7
0.758
WIL-UNI-de614146-1
0.755
WIL-UNI-de614146-4
0.752
WIL-UNI-de614146-5
0.743
WIL-UNI-de614146-12
0.718
WIL-UNI-de614146-6
0.714
WIL-UNI-de614146-15
0.708
WIL-UNI-de614146-3
0.699
WIL-UNI-de614146-13
0.694
WIL-UNI-de614146-14
0.692
WIL-UNI-de614146-16
0.679
WIL-UNI-de614146-2
0.679
WIL-UNI-de614146-9
0.673
BRU-THA-92256091-19
0.670
BRU-THA-92256091-16
0.667
BRU-THA-92256091-18
0.633
WIL-UNI-354943b6-14
0.625
BRU-THA-92256091-24
0.611
BRU-THA-92256091-22
0.606
BRU-THA-92256091-23
0.598
ALP-UNI-fe744232-21
0.596
ALP-POS-1245c3fa-1
0.596
BRU-THA-92256091-93
0.593
ALP-UNI-fe744232-2
0.593
ALP-POS-ced8ea4d-12
0.588
ALP-UNI-fe744232-16
0.586
MAT-POS-f2460aef-3
0.586
BRU-THA-92256091-15
0.580
BRU-THA-92256091-14
0.579
BRU-THA-92256091-8
0.578
ALP-UNI-fe744232-10
0.577
WIL-UNI-354943b6-10
0.575
ALP-UNI-fe744232-7
0.575
WIL-UNI-354943b6-2
0.575
ALP-UNI-fe744232-6
0.575
BRU-THA-92256091-21
0.574
BRU-THA-92256091-30
0.570
BRU-THA-92256091-85
0.569
BRU-THA-92256091-80
0.569
WIL-UNI-354943b6-12
0.569
BRU-THA-92256091-20
0.565
WIL-UNI-354943b6-7
0.565
WIL-UNI-354943b6-3
0.565
ALP-POS-e980f4ea-12
0.561
BRU-THA-92256091-84
0.561
WIL-UNI-354943b6-5
0.560
WIL-UNI-354943b6-1
0.559
ALP-UNI-fe744232-24
0.558
BRU-THA-92256091-31
0.557
ALP-UNI-fe744232-8
0.557
WIL-UNI-354943b6-8
0.556
WIL-UNI-354943b6-9
0.551
WIL-UNI-354943b6-11
0.550
BRU-THA-92256091-42
0.546
ALP-UNI-fe744232-28
0.542
BRU-THA-92256091-86
0.542
ALP-UNI-fe744232-5
0.539
ALP-UNI-fe744232-26
0.538
WIL-UNI-354943b6-4
0.537
WIL-UNI-354943b6-13
0.537
BRU-THA-92256091-32
0.534
ALP-UNI-fe744232-27
0.534
BRU-THA-92256091-83
0.533
ALP-UNI-fe744232-29
0.530
BRU-THA-92256091-61
0.529
WIL-UNI-354943b6-6
0.528
ALP-POS-1245c3fa-2
0.526
BRU-THA-92256091-65
0.525
BRU-THA-92256091-44
0.524
BRU-THA-92256091-62
0.521
BRU-THA-92256091-91
0.520
ALP-UNI-fe744232-4
0.517
ALP-UNI-fe744232-20
0.517
BRU-THA-92256091-54
0.516
BRU-THA-92256091-55
0.512
BRU-THA-92256091-92
0.512
ALP-POS-ced8ea4d-19
0.508
BRU-THA-92256091-75
0.508
ALP-POS-ced8ea4d-51
0.508
BRU-THA-92256091-60
0.508
BRU-THA-92256091-59
0.504
BRU-THA-92256091-79
0.504
BRU-THA-92256091-66
0.504
BRU-THA-92256091-51
0.500
BRU-THA-92256091-63
0.500
BRU-THA-92256091-64
0.500
BRU-THA-92256091-52
0.496
BRU-THA-92256091-67
0.492
BRU-THA-92256091-68
0.488
BRU-THA-92256091-12
0.484
ALP-POS-e980f4ea-51
0.483
ALP-POS-e980f4ea-19
0.483
ALP-POS-ced8ea4d-67
0.479
ALP-POS-02c6a514-37
0.479
ALP-POS-b0bc6a46-22
0.479
BRU-THA-92256091-78
0.477