Molecular Properties | |
SMILES: | O=C(Nc1cncc2ccccc12)C1CCOc2c(OCc3ccccc3Cl)cc(Cl)cc21 |
MW: | 478.09 |
Fraction sp3: | 0.15 |
HBA: | 4 |
HBD: | 1 |
Rotatable Bonds: | 5 |
TPSA: | 60.45 |
cLogP: | 6.63 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
DAR-DIA-0587064e-24
0.818
MAT-POS-5369c344-3
0.758
DAR-DIA-0587064e-19
0.758
MAT-POS-5369c344-4
0.750
DAR-DIA-0587064e-12
0.750
MAT-POS-5369c344-6
0.745
LAU-MED-88a3970a-3
0.745
LAU-MED-88a3970a-4
0.745
MAT-POS-5369c344-5
0.743
MAT-POS-5369c344-7
0.743
MAT-POS-5369c344-1
0.742
LAU-MED-88a3970a-2
0.742
DAR-DIA-0587064e-15
0.742
LAU-MED-88a3970a-1
0.742
DAR-DIA-0587064e-17
0.735
RAL-THA-05e671eb-19
0.716
EDJ-MED-e4b030d8-7
0.716
MAT-POS-43fe65f4-1
0.716
DAR-DIA-6a508060-4
0.716
KAD-UNI-877d7bed-19
0.710
MAT-POS-5369c344-2
0.706
DAR-DIA-0587064e-10
0.706
NAU-LAT-0543f7f2-10
0.692
DAR-DIA-0587064e-20
0.686
KAD-UNI-877d7bed-15
0.676
KAD-UNI-877d7bed-1
0.673
KAD-UNI-877d7bed-16
0.673
KAD-UNI-877d7bed-8
0.670
DAR-DIA-0587064e-23
0.667
EDJ-MED-e4b030d8-4
0.663
KAD-UNI-877d7bed-10
0.661
KAD-UNI-877d7bed-18
0.661
KAD-UNI-877d7bed-6
0.658
KAD-UNI-877d7bed-12
0.655
KAD-UNI-877d7bed-11
0.652
KAD-UNI-877d7bed-2
0.649
KAD-UNI-877d7bed-13
0.643
ALP-UNI-3735e77e-2
0.639
RAL-THA-05e671eb-16
0.639
VLA-UCB-50c39ae8-8
0.638
VLA-UCB-05e51b3f-11
0.638
KAD-UNI-877d7bed-14
0.637
KAD-UNI-877d7bed-17
0.637
KAD-UNI-877d7bed-20
0.637
KAD-UNI-877d7bed-7
0.636
KAD-UNI-877d7bed-5
0.632
LAU-MED-88a3970a-7
0.631
LAU-MED-88a3970a-8
0.631
LAU-MED-88a3970a-6
0.627
LAU-MED-88a3970a-5
0.627
RAL-THA-05e671eb-17
0.626
DAR-DIA-6a508060-5
0.623
LAU-MED-88a3970a-13
0.619
LAU-MED-88a3970a-14
0.619
ALP-POS-ce760d3f-1
0.616
DAR-DIA-23e5a6a0-3
0.615
DAR-DIA-23e5a6a0-5
0.615
EDJ-MED-e4b030d8-5
0.614
DAR-DIA-23e5a6a0-1
0.613
DAR-DIA-23e5a6a0-10
0.611
KAD-UNI-877d7bed-9
0.610
RAL-THA-05e671eb-18
0.610
LAU-MED-88a3970a-9
0.610
LAU-MED-88a3970a-10
0.610
LAU-MED-88a3970a-15
0.610
LAU-MED-88a3970a-16
0.610
LAU-MED-88a3970a-17
0.610
LAU-MED-88a3970a-18
0.610
DAR-DIA-23e5a6a0-4
0.607
LAU-MED-88a3970a-11
0.604
LAU-MED-88a3970a-12
0.604
DAR-DIA-23e5a6a0-2
0.604
DAR-DIA-23e5a6a0-8
0.600
KAD-UNI-877d7bed-4
0.598
DAR-DIA-23e5a6a0-7
0.595
ALP-POS-fe871b40-1
0.592
RAL-THA-05e671eb-20
0.592
DAR-DIA-23e5a6a0-6
0.584
MIC-UNK-08fa0751-1
0.579
DAR-DIA-23e5a6a0-9
0.579
DAR-DIA-0587064e-26
0.579
RAL-THA-05e671eb-21
0.571
EDJ-MED-12f7f543-1
0.564
PET-UNK-c0891748-8
0.564
RAL-THA-05e671eb-25
0.564
PET-UNK-c0891748-2
0.564
ALP-POS-fe871b40-5
0.564
ALP-POS-c86619f0-1
0.559
ALP-POS-869ac754-2
0.550
RAL-THA-05e671eb-23
0.549
DAR-DIA-0587064e-25
0.543
RYA-UNI-6d7114fd-1
0.539
RAL-THA-05e671eb-2
0.539
ALP-POS-869ac754-1
0.539
VLA-UCB-1dbca3b4-15
0.534
MAT-POS-b3e365b9-1
0.534
MAT-POS-f7918075-1
0.534
MAT-POS-b3e365b9-2
0.534
KAD-UNI-877d7bed-3
0.533
RAL-THA-05e671eb-9
0.533