Molecular Properties | |
SMILES: | O=C(Nc1cncc2cnccc12)[C@@H]1CCOc2cc(Cl)c(Cl)cc21 |
MW: | 373.04 |
Fraction sp3: | 0.17 |
HBA: | 4 |
HBD: | 1 |
Rotatable Bonds: | 2 |
TPSA: | 64.11 |
cLogP: | 4.44 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
PET-UNK-f4e47ebd-6
0.797
RYA-UNI-6d7114fd-1
0.725
ALP-POS-869ac754-1
0.725
RAL-THA-05e671eb-2
0.725
ALP-POS-ce760d3f-2
0.716
BEN-DND-4f474d93-1
0.716
BEN-DND-4f474d93-3
0.716
ROB-UNI-6ee2df8c-1
0.675
ALP-UNI-8d415491-3
0.593
EDJ-MED-611d11e7-12
0.589
MAT-POS-a5ef2d74-1
0.589
MAT-POS-ec6d90b7-3
0.589
PET-UNK-f4e47ebd-5
0.589
ALP-UNI-3735e77e-3
0.584
RAL-THA-05e671eb-11
0.584
ALP-POS-d91e0300-1
0.578
RAL-THA-05e671eb-10
0.578
RAL-THA-05e671eb-9
0.578
ALP-POS-fe871b40-9
0.578
MAT-POS-a13804f0-2
0.578
MAT-POS-a13804f0-3
0.578
PET-UNK-03fd2068-2
0.565
BEN-DND-34fc7f90-1
0.551
EDJ-MED-611d11e7-6
0.543
MAT-POS-96f51285-5
0.543
MAT-POS-ec6d90b7-7
0.543
BEN-DND-34fc7f90-7
0.533
MAT-POS-96f51285-3
0.531
MAT-POS-96f51285-4
0.531
EDJ-MED-611d11e7-3
0.531
EDJ-MED-611d11e7-9
0.531
PET-UNK-f4e47ebd-7
0.531
ALP-POS-ce760d3f-3
0.522
BEN-DND-4f474d93-2
0.522
BEN-DND-34fc7f90-4
0.516
VLA-UCB-1dbca3b4-15
0.511
MAT-POS-b3e365b9-2
0.511
RAL-THA-05e671eb-3
0.511
MAT-POS-f7918075-1
0.511
MAT-POS-b3e365b9-1
0.511
JUL-TUD-06b2044f-46
0.511
PET-UNK-2c6614b6-9
0.505
PET-UNK-f4e47ebd-8
0.500
PET-UNK-6314f867-1
0.495
ERI-UCB-8d4e5055-3
0.495
MAT-POS-7ddaf7de-2
0.495
PET-UNK-03fd2068-1
0.495
MAK-UNK-8be7dca9-9
0.495
ALF-EVA-5b152d2f-5
0.490
BEN-DND-c852c98b-4
0.489
RAL-THA-05e671eb-5
0.489
EDJ-MED-ba7e64f2-1
0.489
ADA-UCB-dc2b944c-5
0.489
ALP-POS-82da25a3-1
0.485
MAK-UNK-8be7dca9-5
0.480
ALF-EVA-5b152d2f-2
0.479
ADA-UCB-dc2b944c-7
0.479
RAL-THA-05e671eb-13
0.479
RAL-THA-05e671eb-4
0.479
PET-UNK-ee8352fa-6
0.475
ALP-POS-696356e4-1
0.474
ALP-POS-ce760d3f-7
0.474
RAL-THA-05e671eb-15
0.474
EDG-MED-5d232de5-1
0.474
RAL-THA-05e671eb-12
0.474
EDG-MED-5d232de5-2
0.474
MAT-POS-11b63608-1
0.474
PET-UNK-b78139fa-9
0.473
PET-UNK-f4e47ebd-3
0.470
MAK-UNK-8be7dca9-2
0.470
ALF-EVA-5b152d2f-8
0.470
TET-ENA-382364b7-1
0.470
ERI-UCB-8d4e5055-4
0.469
MAT-POS-f9802937-7
0.469
BEN-DND-c852c98b-3
0.469
BEN-DND-c852c98b-5
0.469
BEN-DND-c852c98b-7
0.465
DAR-DIA-6a508060-8
0.464
DAR-DIA-6a508060-3
0.464
RAL-THA-05e671eb-7
0.464
ADA-UCB-dc2b944c-8
0.464
BEN-DND-02317c5c-2
0.463
ALP-POS-869ac754-2
0.462
JAG-UCB-571deb56-4
0.462
JAG-UCB-571deb56-5
0.461
MAT-POS-1ecf5680-2
0.461
MAT-POS-1ecf5680-1
0.461
RAL-THA-05e671eb-6
0.459
RAL-THA-05e671eb-14
0.459
WIL-UCB-7ba4ac3a-1
0.459
RAL-THA-05e671eb-8
0.459
MAK-UNK-8be7dca9-7
0.459
RAL-THA-05e671eb-1
0.457
JAG-UCB-571deb56-2
0.456
PET-UNK-b38839dc-5
0.455
BEN-DND-c852c98b-6
0.455
ALP-POS-82da25a3-2
0.455
PET-UNK-ee8352fa-4
0.455
MAT-POS-8293a91a-3
0.455
PET-UNK-7f7e354d-1
0.454