Molecular Properties | |
SMILES: | O=C(Nc1cncc2ccc(O)cc12)[C@@H]1CCOc2ccc(Cl)cc21 |
MW: | 354.08 |
Fraction sp3: | 0.16 |
HBA: | 4 |
HBD: | 2 |
Rotatable Bonds: | 2 |
TPSA: | 71.45 |
cLogP: | 4.1 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
EDJ-MED-ba7e64f2-1
1.000
ALP-POS-ce760d3f-7
0.775
EDG-MED-5d232de5-1
0.775
EDG-MED-5d232de5-2
0.775
ALP-POS-696356e4-1
0.775
ALF-EVA-5b152d2f-2
0.756
BEN-DND-c852c98b-7
0.750
MAK-UNK-8be7dca9-7
0.747
MAK-UNK-8be7dca9-8
0.741
BEN-DND-c852c98b-3
0.738
ALP-POS-82da25a3-2
0.738
PET-UNK-ee8352fa-4
0.738
BEN-DND-c852c98b-5
0.738
ERI-UCB-8d4e5055-4
0.738
MAT-POS-f9802937-7
0.738
MAT-POS-8293a91a-3
0.738
BEN-DND-4f474d93-2
0.732
ALP-POS-ce760d3f-3
0.732
BEN-DND-c852c98b-1
0.729
ALF-EVA-5b152d2f-7
0.721
RAL-THA-b9d6aec1-3
0.721
MAT-POS-b3e365b9-1
0.720
MAT-POS-b3e365b9-2
0.720
MAT-POS-f7918075-1
0.720
VLA-UCB-1dbca3b4-15
0.720
BEN-DND-c852c98b-6
0.713
MAT-POS-419aafdb-2
0.708
BEN-DND-c852c98b-2
0.705
RAL-THA-b9d6aec1-1
0.705
RAL-THA-b9d6aec1-2
0.705
WIL-UCB-7ba4ac3a-1
0.686
MAT-POS-419aafdb-1
0.681
BEN-DND-4f474d93-1
0.679
BEN-DND-4f474d93-3
0.679
ALF-EVA-5b152d2f-3
0.679
ALP-POS-ce760d3f-2
0.679
RUB-POS-1325a9ea-10
0.670
MAK-UNK-8be7dca9-4
0.667
PET-UNK-ee8352fa-5
0.663
PET-UNK-ee8352fa-6
0.663
PET-UNK-f4e47ebd-3
0.656
PET-UNK-b38839dc-5
0.656
MAK-UNK-8be7dca9-9
0.655
PET-UNK-03fd2068-1
0.655
PET-UNK-b38839dc-3
0.651
PET-UNK-b38839dc-4
0.648
MAT-POS-14f31916-5
0.644
ALP-POS-82da25a3-1
0.640
PET-UNK-b1ef24dc-7
0.640
PET-UNK-b1ef24dc-8
0.640
MIC-UNK-7574fcc6-2
0.640
ERI-UCB-8d4e5055-2
0.639
MAT-POS-8695a11f-2
0.639
PET-UNK-f4e47ebd-4
0.637
ALF-EVA-5b152d2f-8
0.637
MAT-POS-7ddaf7de-2
0.633
ERI-UCB-8d4e5055-3
0.633
PET-UNK-6314f867-1
0.633
MAK-UNK-8be7dca9-5
0.633
MAT-POS-d8472c4f-6
0.629
MAT-POS-14f31916-1
0.629
ALF-EVA-5b152d2f-5
0.626
PET-UNK-7f7e354d-1
0.625
MAT-POS-1ecf5680-2
0.624
MAT-POS-8040981b-1
0.622
MAT-POS-acfe5bae-5
0.622
MAT-POS-14f31916-2
0.622
ROB-UNI-6ee2df8c-1
0.621
ERI-UCB-8d4e5055-5
0.620
MAT-POS-86c60949-3
0.620
MAK-UNK-8be7dca9-2
0.620
TET-ENA-382364b7-1
0.620
ADA-UCB-dc2b944c-8
0.618
MAT-POS-a2421bb6-3
0.615
ALF-EVA-ced740bd-1
0.615
MAT-POS-7ddaf7de-4
0.612
MAT-POS-ee5e8e94-2
0.609
MAT-POS-acfe5bae-1
0.609
BEN-DND-a7517465-2
0.607
BEN-DND-a7517465-3
0.607
MAT-POS-1ecf5680-1
0.606
JAG-UCB-571deb56-5
0.606
JAG-UCB-571deb56-4
0.604
PET-UNK-b1ef24dc-5
0.602
MAT-POS-ee5e8e94-1
0.602
MAT-POS-14f31916-3
0.602
TET-ENA-1a76f195-1
0.602
JAG-UCB-571deb56-2
0.600
ALF-EVA-5b152d2f-1
0.600
MAT-POS-afb6844f-1
0.593
NAU-LAT-b7d8c353-8
0.591
MAK-UNK-8be7dca9-6
0.591
ALP-POS-b3e0acc5-2
0.591
BEN-DND-a7517465-5
0.589
PET-UNK-e274cad4-7
0.589
PET-UNK-b1ef24dc-6
0.589
JAG-UCB-571deb56-6
0.586
MAT-POS-a2421bb6-1
0.584
JOH-SUS-a69c159d-3
0.582
JOH-UNI-1b27fa5e-1
0.582