Molecular Properties | |
SMILES: | COc1ccc(CCNC(=O)C(c2cccnc2)N(C(=O)c2cocn2)c2ccc(OC(C)C)cc2)cn1 |
MW: | 515.22 |
Fraction sp3: | 0.25 |
HBA: | 8 |
HBD: | 1 |
Rotatable Bonds: | 11 |
TPSA: | 119.68 |
cLogP: | 4.01 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Long aliphatic chain
ALP-UNI-fe744232-10
0.840
ALP-UNI-fe744232-6
0.796
ALP-UNI-fe744232-23
0.777
ALP-UNI-fe744232-16
0.776
WIL-UNI-de614146-10
0.772
ALP-UNI-fe744232-8
0.770
ALP-UNI-fe744232-7
0.760
ALP-UNI-fe744232-28
0.748
ALP-UNI-fe744232-26
0.740
ALP-UNI-fe744232-24
0.740
ALP-UNI-fe744232-2
0.738
ALP-POS-ced8ea4d-12
0.738
ALP-UNI-fe744232-5
0.716
ALP-UNI-fe744232-27
0.709
ALP-UNI-fe744232-29
0.702
ALP-UNI-fe744232-4
0.702
ALP-UNI-fe744232-20
0.702
ALP-POS-ced8ea4d-19
0.645
ALP-POS-ced8ea4d-51
0.642
WIL-UNI-de614146-7
0.638
ALP-POS-ced8ea4d-67
0.609
WIL-UNI-de614146-4
0.606
WIL-UNI-de614146-6
0.604
ALP-UNI-fe744232-30
0.602
WIL-UNI-de614146-11
0.596
ALP-POS-ced8ea4d-52
0.589
ALP-POS-ced8ea4d-39
0.589
WIL-UNI-de614146-8
0.587
WIL-UNI-de614146-5
0.582
ALP-POS-02c6a514-50
0.582
WIL-UNI-de614146-12
0.577
ALP-POS-ced8ea4d-49
0.575
WIL-UNI-de614146-13
0.574
ALP-POS-ced8ea4d-27
0.573
WIL-UNI-de614146-1
0.573
ALP-POS-88a7a97e-31
0.571
ALP-UNI-fe744232-18
0.571
WIL-UNI-de614146-15
0.570
ALP-POS-88a7a97e-35
0.569
ALP-POS-88a7a97e-3
0.566
ALP-POS-88a7a97e-41
0.564
ALP-POS-ced8ea4d-9
0.562
BRU-THA-92256091-17
0.561
ALP-POS-ced8ea4d-5
0.561
ALP-POS-ced8ea4d-11
0.561
ALP-POS-ced8ea4d-32
0.557
ALP-POS-95f71980-36
0.557
ALP-POS-ced8ea4d-28
0.555
ALP-UNI-fe744232-3
0.553
ALP-POS-88a7a97e-33
0.552
ALP-POS-88a7a97e-22
0.552
ALP-POS-ced8ea4d-62
0.552
ALP-UNI-fe744232-12
0.552
ALP-POS-42f3de95-2
0.550
ALP-POS-88a7a97e-14
0.549
ALP-UNI-fe744232-14
0.548
ALP-POS-88a7a97e-16
0.547
ALP-POS-88a7a97e-5
0.546
WIL-UNI-de614146-3
0.545
ALP-POS-42f3de95-1
0.545
WIL-UNI-de614146-16
0.544
ALP-UNI-fe744232-9
0.543
ALP-POS-ced8ea4d-16
0.542
ALP-UNI-fe744232-1
0.542
WIL-UNI-de614146-14
0.540
WIL-UNI-de614146-9
0.539
ALP-POS-88a7a97e-29
0.537
ALP-POS-88a7a97e-4
0.537
ALP-POS-88a7a97e-46
0.537
ALP-POS-88a7a97e-17
0.536
ALP-POS-88a7a97e-19
0.536
ALP-UNI-fe744232-15
0.534
ALP-UNI-fe744232-22
0.534
ALP-UNI-fe744232-11
0.533
ALP-UNI-fe744232-13
0.533
ALP-POS-88a7a97e-13
0.532
WIL-UNI-de614146-2
0.530
ALP-POS-95f71980-3
0.529
ALP-UNI-fe744232-17
0.529
ALP-POS-ced8ea4d-44
0.529
ALP-UNI-fe744232-19
0.529
ALP-POS-88a7a97e-8
0.527
ALP-POS-88a7a97e-11
0.527
ALP-POS-88a7a97e-48
0.527
ALP-POS-88a7a97e-47
0.526
ALP-POS-ced8ea4d-37
0.526
ALP-POS-88a7a97e-1
0.524
ALP-POS-88a7a97e-7
0.524
ALP-POS-88a7a97e-10
0.523
ALP-POS-88a7a97e-2
0.523
ALP-POS-88a7a97e-32
0.523
ALP-POS-88a7a97e-38
0.523
ALP-POS-95f71980-27
0.520
ALP-POS-95f71980-34
0.520
ALP-POS-ced8ea4d-17
0.516
ALP-POS-88a7a97e-18
0.514
ALP-POS-95f71980-37
0.513
ALP-POS-95f71980-33
0.512
ALP-UNI-fe744232-25
0.512
ALP-POS-95f71980-10
0.512