Molecular Properties | |
SMILES: | O=C(Nc1cncc2ccccc12)[C@@H]1CCOc2c(OC3CC4(CC4)CN3)cc(Cl)cc21 |
MW: | 449.15 |
Fraction sp3: | 0.36 |
HBA: | 5 |
HBD: | 2 |
Rotatable Bonds: | 4 |
TPSA: | 72.48 |
cLogP: | 4.87 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
DAR-DIA-23e5a6a0-5
0.765
DAR-DIA-23e5a6a0-2
0.750
DAR-DIA-23e5a6a0-3
0.748
DAR-DIA-23e5a6a0-1
0.743
VLA-UCB-05e51b3f-11
0.743
VLA-UCB-50c39ae8-8
0.743
EDJ-MED-e4b030d8-4
0.703
DAR-DIA-23e5a6a0-14
0.673
EDJ-MED-e4b030d8-7
0.670
MAT-POS-43fe65f4-1
0.670
RAL-THA-05e671eb-19
0.670
DAR-DIA-6a508060-4
0.670
DAR-DIA-0587064e-12
0.638
MAT-POS-5369c344-4
0.638
DAR-DIA-0587064e-10
0.633
MAT-POS-5369c344-2
0.633
MAT-POS-5369c344-1
0.632
LAU-MED-88a3970a-1
0.632
DAR-DIA-0587064e-15
0.632
LAU-MED-88a3970a-2
0.632
DAR-DIA-23e5a6a0-9
0.628
DAR-DIA-0587064e-17
0.626
LAU-MED-88a3970a-4
0.620
LAU-MED-88a3970a-3
0.620
DAR-DIA-0587064e-22
0.607
DAR-DIA-0587064e-19
0.604
MAT-POS-5369c344-3
0.604
DAR-DIA-0587064e-20
0.602
ALP-UNI-3735e77e-2
0.598
RAL-THA-05e671eb-16
0.598
MAT-POS-5369c344-6
0.596
MAT-POS-5369c344-7
0.593
MAT-POS-5369c344-5
0.593
NAU-LAT-0543f7f2-10
0.593
ALP-POS-ce760d3f-1
0.592
KAD-UNI-877d7bed-1
0.591
EDJ-MED-e4b030d8-5
0.590
KAD-UNI-877d7bed-12
0.590
KAD-UNI-877d7bed-14
0.588
RAL-THA-05e671eb-17
0.587
RAL-THA-05e671eb-18
0.587
DAR-DIA-0587064e-24
0.586
KAD-UNI-877d7bed-6
0.580
KAD-UNI-877d7bed-16
0.578
DAR-DIA-23e5a6a0-10
0.575
KAD-UNI-877d7bed-17
0.575
MIC-UNK-08fa0751-1
0.573
KAD-UNI-877d7bed-19
0.571
RAL-THA-05e671eb-20
0.570
ALP-POS-fe871b40-1
0.570
KAD-UNI-877d7bed-15
0.568
KAD-UNI-877d7bed-10
0.568
KAD-UNI-877d7bed-18
0.568
LAU-MED-88a3970a-8
0.564
LAU-MED-88a3970a-7
0.564
KAD-UNI-877d7bed-8
0.563
KAD-UNI-877d7bed-20
0.562
KAD-UNI-877d7bed-11
0.562
DAR-DIA-23e5a6a0-7
0.560
LAU-MED-88a3970a-6
0.560
LAU-MED-88a3970a-5
0.560
LAU-MED-88a3970a-17
0.559
LAU-MED-88a3970a-18
0.559
KAD-UNI-877d7bed-2
0.558
KAD-UNI-877d7bed-13
0.554
LAU-MED-88a3970a-11
0.554
LAU-MED-88a3970a-13
0.554
LAU-MED-88a3970a-14
0.554
LAU-MED-88a3970a-12
0.554
DAR-DIA-23e5a6a0-8
0.552
DAR-DIA-23e5a6a0-6
0.551
KAD-UNI-877d7bed-5
0.545
LAU-MED-88a3970a-9
0.545
LAU-MED-88a3970a-15
0.545
LAU-MED-88a3970a-10
0.545
LAU-MED-88a3970a-16
0.545
DAR-DIA-6a508060-5
0.544
RAL-THA-05e671eb-25
0.543
ALP-POS-fe871b40-5
0.543
PET-UNK-c0891748-2
0.543
EDJ-MED-12f7f543-1
0.543
PET-UNK-c0891748-8
0.543
KAD-UNI-877d7bed-7
0.539
RAL-THA-05e671eb-21
0.534
KAD-UNI-877d7bed-4
0.531
ALP-POS-869ac754-2
0.529
RAL-THA-05e671eb-23
0.528
VLA-UCB-1dbca3b4-15
0.528
MAT-POS-f7918075-1
0.528
MAT-POS-b3e365b9-1
0.528
MAT-POS-b3e365b9-2
0.528
KAD-UNI-877d7bed-9
0.528
FRA-DIA-b66f7109-3
0.526
ALP-POS-c86619f0-1
0.523
RAL-THA-05e671eb-3
0.514
KAD-UNI-877d7bed-3
0.507
RAL-THA-05e671eb-2
0.505
RYA-UNI-6d7114fd-1
0.505
ALP-POS-869ac754-1
0.505
ALP-POS-d91e0300-1
0.500