Molecular Properties | |
SMILES: | CC1(C)O[C@@H]2[C@@H](COc3cc(Cl)cc4c3OCCC4C(=O)Nc3cncc4ccccc34)O[C@@H](n3ccc(=O)[nH]c3=O)[C@@H]2O1 |
MW: | 620.17 |
Fraction sp3: | 0.35 |
HBA: | 10 |
HBD: | 2 |
Rotatable Bonds: | 6 |
TPSA: | 143.0 |
cLogP: | 3.74 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Filter82_pyridinium
DAR-DIA-0587064e-15
0.600
MAT-POS-5369c344-1
0.600
DAR-DIA-0587064e-12
0.579
MAT-POS-5369c344-4
0.579
LAU-MED-88a3970a-1
0.575
LAU-MED-88a3970a-2
0.575
DAR-DIA-0587064e-17
0.570
KAD-UNI-877d7bed-12
0.555
LAU-MED-88a3970a-3
0.554
LAU-MED-88a3970a-4
0.554
DAR-DIA-0587064e-10
0.553
MAT-POS-5369c344-2
0.553
KAD-UNI-877d7bed-9
0.545
NAU-LAT-0543f7f2-10
0.545
KAD-UNI-877d7bed-16
0.544
KAD-UNI-877d7bed-8
0.543
KAD-UNI-877d7bed-20
0.543
DAR-DIA-0587064e-19
0.541
MAT-POS-5369c344-3
0.541
DAR-DIA-0587064e-20
0.541
RAL-THA-05e671eb-19
0.540
EDJ-MED-e4b030d8-7
0.540
DAR-DIA-6a508060-4
0.540
MAT-POS-43fe65f4-1
0.540
VLA-UCB-05e51b3f-11
0.538
VLA-UCB-50c39ae8-8
0.538
KAD-UNI-877d7bed-10
0.536
KAD-UNI-877d7bed-6
0.536
KAD-UNI-877d7bed-7
0.534
MAT-POS-5369c344-5
0.533
MAT-POS-5369c344-7
0.533
DAR-DIA-0587064e-22
0.533
KAD-UNI-877d7bed-11
0.532
EDJ-MED-e4b030d8-4
0.531
MAT-POS-5369c344-6
0.526
KAD-UNI-877d7bed-15
0.525
KAD-UNI-877d7bed-18
0.525
KAD-UNI-877d7bed-1
0.522
KAD-UNI-877d7bed-14
0.521
DAR-DIA-0587064e-24
0.518
KAD-UNI-877d7bed-19
0.518
KAD-UNI-877d7bed-5
0.517
KAD-UNI-877d7bed-4
0.517
DAR-DIA-23e5a6a0-5
0.511
DAR-DIA-23e5a6a0-3
0.511
KAD-UNI-877d7bed-17
0.510
DAR-DIA-23e5a6a0-4
0.507
KAD-UNI-877d7bed-2
0.507
DAR-DIA-23e5a6a0-2
0.504
KAD-UNI-877d7bed-13
0.503
DAR-DIA-23e5a6a0-1
0.500
ALP-POS-ce760d3f-1
0.481
LAU-MED-88a3970a-14
0.478
LAU-MED-88a3970a-13
0.478
RAL-THA-05e671eb-17
0.477
RAL-THA-05e671eb-18
0.477
RAL-THA-05e671eb-16
0.473
ALP-UNI-3735e77e-2
0.473
DAR-DIA-6a508060-5
0.471
LAU-MED-88a3970a-10
0.471
LAU-MED-88a3970a-9
0.471
EDJ-MED-e4b030d8-5
0.470
ALP-POS-fe871b40-1
0.466
RAL-THA-05e671eb-20
0.466
DAR-DIA-23e5a6a0-10
0.464
LAU-MED-88a3970a-8
0.463
LAU-MED-88a3970a-7
0.463
LAU-MED-88a3970a-17
0.460
LAU-MED-88a3970a-18
0.460
LAU-MED-88a3970a-6
0.459
LAU-MED-88a3970a-5
0.459
DAR-DIA-23e5a6a0-8
0.458
LAU-MED-88a3970a-11
0.457
LAU-MED-88a3970a-12
0.457
DAR-DIA-23e5a6a0-9
0.455
DAR-DIA-23e5a6a0-7
0.455
LAU-MED-88a3970a-15
0.449
LAU-MED-88a3970a-16
0.449
MIC-UNK-08fa0751-1
0.449
DAR-DIA-23e5a6a0-6
0.448
RAL-THA-05e671eb-25
0.432
PET-UNK-c0891748-8
0.432
RAL-THA-05e671eb-23
0.432
MAT-POS-b3e365b9-1
0.432
VLA-UCB-1dbca3b4-15
0.432
MAT-POS-f7918075-1
0.432
ALP-POS-fe871b40-5
0.432
PET-UNK-c0891748-2
0.432
MAT-POS-b3e365b9-2
0.432
EDJ-MED-12f7f543-1
0.432
ALP-POS-c86619f0-1
0.429
FRA-DIA-b66f7109-3
0.427
RAL-THA-05e671eb-21
0.423
DAR-DIA-0587064e-14
0.418
DAR-DIA-0587064e-13
0.418
DAR-DIA-0587064e-26
0.416
VLA-UNK-9a7dc93f-4
0.416
RYA-UNI-6d7114fd-1
0.414
RAL-THA-05e671eb-2
0.414
ALP-POS-869ac754-1
0.414