Molecular Properties | |
SMILES: | O=C(Nc1cncc2ccccc12)[C@H]1CCOc2c(OCCCO)cc(Cl)cc21 |
MW: | 412.12 |
Fraction sp3: | 0.27 |
HBA: | 5 |
HBD: | 2 |
Rotatable Bonds: | 6 |
TPSA: | 80.68 |
cLogP: | 4.15 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Aliphatic long chain
MAT-POS-b3e365b9-1
LAU-MED-88a3970a-4
1.000
LAU-MED-88a3970a-2
0.885
LAU-MED-88a3970a-1
0.885
DAR-DIA-0587064e-12
0.852
MAT-POS-5369c344-4
0.852
DAR-DIA-0587064e-17
0.833
KAD-UNI-877d7bed-18
0.814
DAR-DIA-0587064e-10
0.798
MAT-POS-5369c344-2
0.798
MAT-POS-5369c344-1
0.783
DAR-DIA-0587064e-15
0.783
NAU-LAT-0543f7f2-10
0.781
DAR-DIA-0587064e-20
0.773
MAT-POS-5369c344-5
0.763
MAT-POS-5369c344-3
0.760
DAR-DIA-0587064e-19
0.760
KAD-UNI-877d7bed-16
0.758
KAD-UNI-877d7bed-12
0.752
DAR-DIA-0587064e-22
0.745
MAT-POS-5369c344-7
0.745
KAD-UNI-877d7bed-10
0.743
RAL-THA-05e671eb-19
0.736
DAR-DIA-6a508060-4
0.736
MAT-POS-43fe65f4-1
0.736
EDJ-MED-e4b030d8-7
0.736
MAT-POS-5369c344-6
0.730
KAD-UNI-877d7bed-2
0.728
KAD-UNI-877d7bed-6
0.721
LAU-MED-88a3970a-7
0.716
LAU-MED-88a3970a-8
0.716
DAR-DIA-0587064e-24
0.716
LAU-MED-88a3970a-6
0.713
LAU-MED-88a3970a-5
0.713
KAD-UNI-877d7bed-1
0.706
KAD-UNI-877d7bed-8
0.702
EDJ-MED-e4b030d8-4
0.698
KAD-UNI-877d7bed-19
0.695
KAD-UNI-877d7bed-15
0.692
KAD-UNI-877d7bed-11
0.682
KAD-UNI-877d7bed-17
0.682
KAD-UNI-877d7bed-4
0.681
ALP-UNI-3735e77e-2
0.674
RAL-THA-05e671eb-16
0.674
KAD-UNI-877d7bed-13
0.673
VLA-UCB-05e51b3f-11
0.670
VLA-UCB-50c39ae8-8
0.670
LAU-MED-88a3970a-14
0.667
LAU-MED-88a3970a-13
0.667
KAD-UNI-877d7bed-14
0.667
KAD-UNI-877d7bed-20
0.667
KAD-UNI-877d7bed-5
0.661
KAD-UNI-877d7bed-7
0.649
ALP-POS-ce760d3f-1
0.649
EDJ-MED-e4b030d8-5
0.646
DAR-DIA-23e5a6a0-3
0.644
DAR-DIA-23e5a6a0-5
0.644
RAL-THA-05e671eb-18
0.642
RAL-THA-05e671eb-17
0.642
KAD-UNI-877d7bed-9
0.637
LAU-MED-88a3970a-11
0.634
LAU-MED-88a3970a-12
0.634
DAR-DIA-23e5a6a0-2
0.632
DAR-DIA-23e5a6a0-1
0.626
LAU-MED-88a3970a-17
0.624
LAU-MED-88a3970a-10
0.624
MIC-UNK-08fa0751-1
0.624
LAU-MED-88a3970a-9
0.624
LAU-MED-88a3970a-15
0.624
LAU-MED-88a3970a-16
0.624
LAU-MED-88a3970a-18
0.624
ALP-POS-fe871b40-1
0.622
RAL-THA-05e671eb-20
0.622
DAR-DIA-6a508060-5
0.621
DAR-DIA-23e5a6a0-4
0.620
DAR-DIA-23e5a6a0-10
0.610
RAL-THA-05e671eb-21
0.602
DAR-DIA-23e5a6a0-8
0.598
EDJ-MED-12f7f543-1
0.594
PET-UNK-c0891748-2
0.594
ALP-POS-fe871b40-5
0.594
PET-UNK-c0891748-8
0.594
RAL-THA-05e671eb-25
0.594
DAR-DIA-23e5a6a0-7
0.593
DAR-DIA-23e5a6a0-6
0.582
RAL-THA-05e671eb-23
0.577
DAR-DIA-23e5a6a0-9
0.577
ALP-POS-c86619f0-1
0.571
ALP-POS-869ac754-2
0.562
DAR-DIA-0587064e-13
0.562
MAT-POS-b3e365b9-1
0.561
MAT-POS-b3e365b9-2
0.561
VLA-UCB-1dbca3b4-15
0.561
MAT-POS-f7918075-1
0.561
FRA-DIA-b66f7109-3
0.556
KAD-UNI-877d7bed-3
0.554
DAR-DIA-0587064e-16
0.551
RAL-THA-05e671eb-3
0.545
RAL-THA-05e671eb-22
0.536
RYA-UNI-6d7114fd-1
0.535
ALP-POS-869ac754-1
0.535