Molecular Properties | |
SMILES: | O=C(Nc1cncc2ccccc12)[C@@H]1CCOc2c(CC3CC4(CC4)N3)cc(Cl)cc21 |
MW: | 433.16 |
Fraction sp3: | 0.36 |
HBA: | 4 |
HBD: | 2 |
Rotatable Bonds: | 4 |
TPSA: | 63.25 |
cLogP: | 4.83 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
DAR-DIA-23e5a6a0-7
0.944
DAR-DIA-23e5a6a0-8
0.912
DAR-DIA-23e5a6a0-6
0.806
DAR-DIA-6a508060-5
0.789
DAR-DIA-23e5a6a0-9
0.780
LAU-MED-88a3970a-6
0.691
LAU-MED-88a3970a-5
0.691
LAU-MED-88a3970a-11
0.680
LAU-MED-88a3970a-12
0.680
LAU-MED-88a3970a-8
0.677
LAU-MED-88a3970a-7
0.677
LAU-MED-88a3970a-15
0.670
LAU-MED-88a3970a-16
0.670
LAU-MED-88a3970a-17
0.670
LAU-MED-88a3970a-18
0.670
LAU-MED-88a3970a-10
0.670
LAU-MED-88a3970a-9
0.670
LAU-MED-88a3970a-13
0.663
LAU-MED-88a3970a-14
0.663
DAR-DIA-23e5a6a0-5
0.657
DAR-DIA-23e5a6a0-20
0.653
ALP-POS-ce760d3f-1
0.646
RAL-THA-05e671eb-16
0.635
ALP-UNI-3735e77e-2
0.635
DAR-DIA-23e5a6a0-2
0.630
MAT-POS-5369c344-4
0.627
DAR-DIA-0587064e-12
0.627
DAR-DIA-23e5a6a0-3
0.626
RAL-THA-05e671eb-17
0.622
RAL-THA-05e671eb-18
0.622
DAR-DIA-0587064e-15
0.621
LAU-MED-88a3970a-1
0.621
MAT-POS-5369c344-1
0.621
LAU-MED-88a3970a-2
0.621
DAR-DIA-23e5a6a0-17
0.619
DAR-DIA-0587064e-17
0.615
DAR-DIA-0587064e-22
0.611
MAT-POS-43fe65f4-1
0.610
RAL-THA-05e671eb-19
0.610
EDJ-MED-e4b030d8-5
0.610
EDJ-MED-e4b030d8-7
0.610
DAR-DIA-6a508060-4
0.610
LAU-MED-88a3970a-3
0.610
LAU-MED-88a3970a-4
0.610
DAR-DIA-23e5a6a0-1
0.609
ALP-POS-fe871b40-1
0.604
RAL-THA-05e671eb-20
0.604
MAT-POS-5369c344-5
0.596
DAR-DIA-23e5a6a0-18
0.594
MAT-POS-5369c344-2
0.593
DAR-DIA-0587064e-10
0.593
DAR-DIA-0587064e-20
0.591
MIC-UNK-08fa0751-1
0.590
DAR-DIA-0587064e-24
0.589
VLA-UCB-05e51b3f-11
0.589
VLA-UCB-50c39ae8-8
0.589
NAU-LAT-0543f7f2-10
0.582
EDJ-MED-e4b030d8-4
0.581
KAD-UNI-877d7bed-12
0.579
DAR-DIA-0587064e-19
0.578
MAT-POS-5369c344-3
0.578
DAR-DIA-23e5a6a0-4
0.575
KAD-UNI-877d7bed-6
0.569
MAT-POS-5369c344-7
0.568
KAD-UNI-877d7bed-16
0.566
EDJ-MED-12f7f543-1
0.560
PET-UNK-c0891748-2
0.560
RAL-THA-05e671eb-25
0.560
ALP-POS-fe871b40-5
0.560
PET-UNK-c0891748-8
0.560
MAT-POS-5369c344-6
0.558
KAD-UNI-877d7bed-10
0.557
KAD-UNI-877d7bed-18
0.557
KAD-UNI-877d7bed-15
0.557
FRA-DIA-b66f7109-3
0.555
KAD-UNI-877d7bed-1
0.553
RAL-THA-05e671eb-21
0.551
KAD-UNI-877d7bed-17
0.551
KAD-UNI-877d7bed-20
0.551
KAD-UNI-877d7bed-2
0.547
KAD-UNI-877d7bed-19
0.547
ALP-POS-869ac754-2
0.545
MAT-POS-b3e365b9-1
0.545
MAT-POS-f7918075-1
0.545
MAT-POS-b3e365b9-2
0.545
VLA-UCB-1dbca3b4-15
0.545
ALP-POS-c86619f0-1
0.539
KAD-UNI-877d7bed-8
0.538
RYA-UNI-6d7114fd-1
0.535
ALP-POS-869ac754-1
0.535
RAL-THA-05e671eb-2
0.535
KAD-UNI-877d7bed-5
0.533
RAL-THA-05e671eb-3
0.529
KAD-UNI-877d7bed-13
0.529
BEN-BAS-c2bc0d80-5
0.529
KAD-UNI-877d7bed-7
0.528
KAD-UNI-877d7bed-11
0.525
KAD-UNI-877d7bed-14
0.525
MAR-UCB-6ab2ec87-4
0.525
DAR-DIA-23e5a6a0-16
0.522