Molecular Properties | |
SMILES: | O=C(Nc1cncc2ccc(Cl)cc12)[C@@H]1CCOc2cc(Cl)c(Cl)cc21 |
MW: | 406.0 |
Fraction sp3: | 0.16 |
HBA: | 3 |
HBD: | 1 |
Rotatable Bonds: | 2 |
TPSA: | 51.22 |
cLogP: | 5.7 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
MAT-POS-a13804f0-3
RYA-UNI-6d7114fd-1
0.716
ALP-POS-869ac754-1
0.716
RAL-THA-05e671eb-2
0.716
VLA-UNK-56836b69-4
0.675
MAT-POS-ec6d90b7-7
0.663
EDJ-MED-611d11e7-6
0.663
MAT-POS-96f51285-5
0.663
ALF-EVA-5b152d2f-3
0.647
MAT-POS-96f51285-4
0.626
EDJ-MED-611d11e7-3
0.626
BEN-DND-c852c98b-4
0.621
EDJ-MED-ba7e64f2-1
0.621
EDJ-MED-611d11e7-9
0.609
MAT-POS-96f51285-3
0.609
EDG-MED-5d232de5-2
0.602
ALP-POS-ce760d3f-7
0.602
ALP-POS-696356e4-1
0.602
EDG-MED-5d232de5-1
0.602
ALP-UNI-3735e77e-3
0.596
RAL-THA-05e671eb-11
0.596
BEN-DND-c852c98b-5
0.593
ERI-UCB-8d4e5055-4
0.593
ALP-POS-fe871b40-9
0.589
ALF-EVA-5b152d2f-2
0.589
MAT-POS-a13804f0-2
0.589
RAL-THA-05e671eb-10
0.589
ALP-POS-d91e0300-1
0.589
MAT-POS-a13804f0-3
0.589
BEN-DND-c852c98b-7
0.587
MAT-POS-ec6d90b7-3
0.582
EDJ-MED-611d11e7-12
0.582
PET-UNK-f4e47ebd-5
0.582
MAT-POS-a5ef2d74-1
0.582
MAK-UNK-8be7dca9-7
0.582
MAT-POS-8293a91a-3
0.576
PET-UNK-ee8352fa-4
0.576
MAT-POS-f9802937-7
0.576
ALP-POS-82da25a3-2
0.576
BEN-DND-c852c98b-3
0.576
RAL-THA-05e671eb-9
0.571
BEN-DND-c852c98b-1
0.570
MAK-UNK-8be7dca9-8
0.564
RAL-THA-b9d6aec1-3
0.564
ALF-EVA-5b152d2f-7
0.564
BEN-DND-c852c98b-6
0.558
RAL-THA-05e671eb-3
0.556
MAT-POS-b3e365b9-2
0.556
MAT-POS-b3e365b9-1
0.556
VLA-UCB-1dbca3b4-15
0.556
MAT-POS-f7918075-1
0.556
PET-UNK-f4e47ebd-6
0.554
RAL-THA-b9d6aec1-1
0.552
BEN-DND-c852c98b-2
0.552
RAL-THA-b9d6aec1-2
0.552
ALP-POS-ce760d3f-3
0.549
BEN-DND-4f474d93-2
0.549
PET-UNK-03fd2068-2
0.543
PET-UNK-f4e47ebd-7
0.541
MAT-POS-419aafdb-2
0.541
MAT-POS-419aafdb-1
0.535
WIL-UCB-7ba4ac3a-1
0.532
PET-UNK-b38839dc-5
0.526
MAK-UNK-8be7dca9-4
0.525
ALP-POS-ce760d3f-2
0.522
BEN-DND-4f474d93-1
0.522
BEN-DND-4f474d93-3
0.522
RUB-POS-1325a9ea-10
0.521
PET-UNK-b38839dc-4
0.520
PET-UNK-ee8352fa-6
0.515
PET-UNK-ee8352fa-5
0.515
PET-UNK-f4e47ebd-3
0.510
PET-UNK-f4e47ebd-8
0.510
PET-UNK-03fd2068-1
0.505
MAK-UNK-8be7dca9-9
0.505
ERI-UCB-8d4e5055-3
0.505
PET-UNK-6314f867-1
0.505
MAT-POS-7ddaf7de-2
0.505
ERI-UCB-8d4e5055-2
0.505
MAT-POS-8695a11f-2
0.505
ALF-EVA-5b152d2f-5
0.500
ALF-EVA-5b152d2f-8
0.495
ALP-POS-82da25a3-1
0.495
ERI-UCB-8d4e5055-5
0.491
MAT-POS-86c60949-3
0.491
MAK-UNK-8be7dca9-5
0.490
ADA-UCB-dc2b944c-8
0.490
ALF-EVA-5b152d2f-1
0.490
PET-UNK-b1ef24dc-8
0.489
PET-UNK-b1ef24dc-7
0.489
MIC-UNK-7574fcc6-2
0.489
MAT-POS-14f31916-1
0.485
MAT-POS-d8472c4f-6
0.485
MAT-POS-11b63608-1
0.484
PET-UNK-b38839dc-3
0.484
PET-UNK-f4e47ebd-4
0.480
TET-ENA-382364b7-1
0.480
MAK-UNK-8be7dca9-2
0.480
PET-UNK-7f7e354d-1
0.479
MAT-POS-14f31916-5
0.479
ALF-EVA-ced740bd-1
0.475