Molecular Properties | |
SMILES: | O=C(Nc1cncc2cnccc12)C1CCOc2ccc(Cl)cc21 |
MW: | 339.08 |
Fraction sp3: | 0.17 |
HBA: | 4 |
HBD: | 1 |
Rotatable Bonds: | 2 |
TPSA: | 64.11 |
cLogP: | 3.79 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
MAT-POS-b3e365b9-1
BEN-DND-4f474d93-3
1.000
ALP-POS-ce760d3f-2
1.000
BEN-DND-4f474d93-2
0.741
ALP-POS-ce760d3f-3
0.741
MAT-POS-b3e365b9-1
0.728
MAT-POS-b3e365b9-2
0.728
MAT-POS-f7918075-1
0.728
VLA-UCB-1dbca3b4-15
0.728
VLA-UNK-56836b69-4
0.716
PET-UNK-03fd2068-1
0.702
PET-UNK-f4e47ebd-6
0.702
MAK-UNK-8be7dca9-9
0.702
ALF-EVA-5b152d2f-5
0.690
ALP-POS-82da25a3-1
0.686
ALF-EVA-5b152d2f-2
0.682
EDJ-MED-ba7e64f2-1
0.679
BEN-DND-c852c98b-4
0.679
ALP-POS-696356e4-1
0.679
EDG-MED-5d232de5-1
0.679
ALP-POS-ce760d3f-7
0.679
EDG-MED-5d232de5-2
0.679
ERI-UCB-8d4e5055-3
0.678
MAT-POS-7ddaf7de-2
0.678
PET-UNK-6314f867-1
0.678
MAK-UNK-8be7dca9-5
0.678
PET-UNK-ee8352fa-6
0.670
BEN-DND-c852c98b-3
0.667
MAT-POS-f9802937-7
0.667
PET-UNK-f4e47ebd-3
0.663
MAK-UNK-8be7dca9-2
0.663
ALF-EVA-5b152d2f-8
0.663
TET-ENA-382364b7-1
0.663
MAK-UNK-8be7dca9-7
0.655
WIL-UCB-7ba4ac3a-1
0.655
PET-UNK-7f7e354d-1
0.651
JAG-UCB-571deb56-5
0.648
MAT-POS-1ecf5680-1
0.648
MAT-POS-1ecf5680-2
0.648
BEN-DND-c852c98b-5
0.648
MAT-POS-8293a91a-3
0.648
ERI-UCB-8d4e5055-4
0.648
ALP-POS-82da25a3-2
0.648
PET-UNK-ee8352fa-4
0.648
PET-UNK-b1ef24dc-8
0.647
PET-UNK-b1ef24dc-7
0.647
MAT-POS-b3e365b9-3
0.646
MAT-POS-b3e365b9-4
0.646
DAR-DIA-6a508060-6
0.646
JAN-GHE-f4ca5a00-13
0.646
BRU-CON-c4e3408a-1
0.646
BEN-DND-c852c98b-6
0.644
ADA-UCB-dc2b944c-8
0.644
JAG-UCB-571deb56-2
0.641
RUB-POS-1325a9ea-10
0.640
BEN-DND-c852c98b-7
0.640
BEN-DND-c852c98b-1
0.640
PET-UNK-b38839dc-3
0.640
BEN-DND-c852c98b-2
0.637
RAL-THA-b9d6aec1-1
0.637
MAK-UNK-8be7dca9-8
0.633
RAL-THA-b9d6aec1-3
0.633
ALF-EVA-5b152d2f-7
0.633
PET-UNK-ee8352fa-5
0.633
MAT-POS-14f31916-5
0.632
MAK-UNK-919546f0-1
0.631
MAK-UNK-f481d203-1
0.631
MAK-UNK-f481d203-2
0.631
ERI-UCB-9c7ec71b-2
0.631
EDJ-MED-e9694d2b-1
0.631
LON-WEI-0a73fcb8-7
0.631
MIC-UNK-7574fcc6-2
0.628
JAG-UCB-571deb56-4
0.628
PET-UNK-b38839dc-5
0.626
PET-UNK-f4e47ebd-4
0.626
NAU-LAT-b7d8c353-6
0.626
ALF-EVA-ced740bd-1
0.622
RAL-THA-b9d6aec1-2
0.620
PET-UNK-b38839dc-4
0.620
MAT-POS-7ddaf7de-4
0.619
MAT-POS-14f31916-1
0.618
MAT-POS-d8472c4f-6
0.618
MAK-UNK-8be7dca9-6
0.615
NAU-LAT-b7d8c353-8
0.615
JAG-UCB-571deb56-1
0.615
NAU-LAT-b7d8c353-5
0.611
MAT-POS-acfe5bae-5
0.611
MAT-POS-8040981b-1
0.611
MAT-POS-14f31916-2
0.611
PET-UNK-b1ef24dc-5
0.609
JAG-UCB-571deb56-6
0.608
MAT-POS-419aafdb-2
0.606
MAT-POS-a2421bb6-3
0.604
PET-UNK-2c6614b6-9
0.602
BEN-DND-a7517465-1
0.600
JAG-UCB-571deb56-3
0.600
MAT-POS-7ddaf7de-1
0.600
MAT-POS-419aafdb-1
0.600
MAT-POS-afb6844f-1
0.600
MAT-POS-acfe5bae-1
0.598
MAT-POS-ee5e8e94-2
0.598