Molecular Properties | |
SMILES: | O=C(Nc1cncc2ccccc12)[C@@H]1CCOc2c(OC3CC4(COC4)N3)cc(Cl)cc21 |
MW: | 451.13 |
Fraction sp3: | 0.33 |
HBA: | 6 |
HBD: | 2 |
Rotatable Bonds: | 4 |
TPSA: | 81.71 |
cLogP: | 3.86 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Oxetanes, thietanes
DAR-DIA-23e5a6a0-5
0.892
DAR-DIA-23e5a6a0-2
0.874
DAR-DIA-23e5a6a0-1
0.790
VLA-UCB-05e51b3f-11
0.773
VLA-UCB-50c39ae8-8
0.773
EDJ-MED-e4b030d8-4
0.750
DAR-DIA-23e5a6a0-4
0.748
DAR-DIA-6a508060-4
0.698
MAT-POS-43fe65f4-1
0.698
EDJ-MED-e4b030d8-7
0.698
RAL-THA-05e671eb-19
0.698
MAT-POS-5369c344-1
0.673
DAR-DIA-0587064e-15
0.673
DAR-DIA-23e5a6a0-13
0.670
DAR-DIA-0587064e-12
0.663
MAT-POS-5369c344-4
0.663
DAR-DIA-23e5a6a0-8
0.660
LAU-MED-88a3970a-1
0.657
LAU-MED-88a3970a-2
0.657
DAR-DIA-0587064e-17
0.650
LAU-MED-88a3970a-3
0.644
LAU-MED-88a3970a-4
0.644
DAR-DIA-0587064e-10
0.642
MAT-POS-5369c344-2
0.642
MAT-POS-5369c344-3
0.626
DAR-DIA-23e5a6a0-10
0.626
DAR-DIA-0587064e-19
0.626
DAR-DIA-0587064e-20
0.624
ALP-UNI-3735e77e-2
0.622
RAL-THA-05e671eb-16
0.622
ALP-POS-ce760d3f-1
0.616
NAU-LAT-0543f7f2-10
0.615
MAT-POS-5369c344-5
0.615
DAR-DIA-0587064e-22
0.615
MAT-POS-5369c344-7
0.615
EDJ-MED-e4b030d8-5
0.614
KAD-UNI-877d7bed-16
0.613
KAD-UNI-877d7bed-12
0.611
RAL-THA-05e671eb-18
0.610
RAL-THA-05e671eb-17
0.610
DAR-DIA-23e5a6a0-7
0.609
DAR-DIA-0587064e-24
0.607
MAT-POS-5369c344-6
0.604
KAD-UNI-877d7bed-10
0.602
KAD-UNI-877d7bed-1
0.598
LAU-MED-88a3970a-5
0.596
LAU-MED-88a3970a-6
0.596
KAD-UNI-877d7bed-14
0.595
RAL-THA-05e671eb-20
0.592
ALP-POS-fe871b40-1
0.592
KAD-UNI-877d7bed-18
0.588
KAD-UNI-877d7bed-15
0.588
LAU-MED-88a3970a-8
0.585
LAU-MED-88a3970a-7
0.585
DAR-DIA-23e5a6a0-15
0.583
KAD-UNI-877d7bed-8
0.583
KAD-UNI-877d7bed-17
0.581
KAD-UNI-877d7bed-20
0.581
LAU-MED-88a3970a-17
0.579
LAU-MED-88a3970a-18
0.579
MIC-UNK-08fa0751-1
0.579
KAD-UNI-877d7bed-2
0.578
KAD-UNI-877d7bed-19
0.578
LAU-MED-88a3970a-12
0.574
LAU-MED-88a3970a-14
0.574
LAU-MED-88a3970a-11
0.574
LAU-MED-88a3970a-13
0.574
DAR-DIA-23e5a6a0-12
0.573
KAD-UNI-877d7bed-6
0.573
KAD-UNI-877d7bed-13
0.573
DAR-DIA-23e5a6a0-6
0.570
KAD-UNI-877d7bed-11
0.568
LAU-MED-88a3970a-9
0.565
LAU-MED-88a3970a-10
0.565
LAU-MED-88a3970a-15
0.565
LAU-MED-88a3970a-16
0.565
MAT-POS-b3e365b9-1
0.564
PET-UNK-c0891748-2
0.564
RAL-THA-05e671eb-25
0.564
EDJ-MED-12f7f543-1
0.564
PET-UNK-c0891748-8
0.564
MAT-POS-f7918075-1
0.564
MAT-POS-b3e365b9-2
0.564
VLA-UCB-1dbca3b4-15
0.564
ALP-POS-fe871b40-5
0.564
DAR-DIA-6a508060-5
0.564
KAD-UNI-877d7bed-5
0.563
RAL-THA-05e671eb-21
0.556
DAR-DIA-23e5a6a0-9
0.552
ALP-POS-869ac754-2
0.550
RAL-THA-05e671eb-23
0.549
KAD-UNI-877d7bed-4
0.548
KAD-UNI-877d7bed-9
0.545
FRA-DIA-b66f7109-3
0.545
KAD-UNI-877d7bed-7
0.544
ALP-POS-c86619f0-1
0.544
RAL-THA-05e671eb-3
0.534
ALP-POS-869ac754-1
0.524
RAL-THA-05e671eb-2
0.524
RYA-UNI-6d7114fd-1
0.524