Molecular Properties | |
SMILES: | C#CCN1C[C@]2(CCCN(c3cncc4ccccc34)C2=O)c2cc(Cl)ccc2C1=O |
MW: | 429.12 |
Fraction sp3: | 0.24 |
HBA: | 3 |
HBD: | 0 |
Rotatable Bonds: | 2 |
TPSA: | 53.51 |
cLogP: | 4.04 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
triple bond
triple_bond
PET-UNK-aa57768f-12
1.000
PET-UNK-aa57768f-5
0.868
PET-UNK-aa57768f-11
0.868
PET-UNK-aa57768f-3
0.844
PET-UNK-aa57768f-9
0.844
PET-UNK-14142a25-11
0.755
PET-UNK-14142a25-2
0.755
PET-UNK-aa57768f-8
0.729
PET-UNK-aa57768f-2
0.729
PET-UNK-aa57768f-4
0.718
PET-UNK-aa57768f-10
0.718
PET-UNK-626a1084-2
0.647
PET-UNK-626a1084-4
0.647
PET-UNK-14142a25-3
0.639
LUO-POS-e1dab717-14
0.639
PET-UNK-14142a25-12
0.639
PET-UNK-14142a25-10
0.631
EDJ-MED-8bb691af-8
0.631
PET-UNK-14142a25-1
0.631
MIK-ENA-37e0b697-1
0.631
LUO-POS-9931618f-1
0.631
MIK-ENA-794411b8-1
0.631
LUO-POS-9931618f-2
0.631
JOH-MSK-4bb3d434-1
0.619
EDJ-MED-33064c06-14
0.609
PET-UNK-37c7074c-1
0.607
PET-UNK-37c7074c-3
0.607
PET-UNK-37c7074c-2
0.607
PET-UNK-37c7074c-4
0.607
PET-UNK-6af7266d-1
0.607
PET-UNK-6af7266d-3
0.607
EDJ-MED-33064c06-8
0.606
PET-UNK-aa57768f-1
0.602
ALP-POS-c3a90b22-5
0.602
PET-UNK-aa57768f-7
0.602
EDJ-MED-0d144977-2
0.602
EDJ-MED-33064c06-15
0.600
EDJ-MED-33064c06-2
0.596
EDJ-MED-33064c06-18
0.596
ALP-POS-c3a90b22-8
0.595
EDJ-MED-33064c06-5
0.595
EDJ-MED-33064c06-12
0.595
EDJ-MED-cc48ee33-7
0.591
EDJ-MED-0d144977-3
0.591
EDJ-MED-0d144977-1
0.591
EDJ-MED-4cb9dd84-1
0.591
EDJ-MED-40e596c8-5
0.591
EDJ-MED-40e596c8-4
0.589
ALP-POS-c3a90b22-11
0.589
EDJ-MED-3af0740c-1
0.586
EDJ-MED-33064c06-1
0.586
EDJ-MED-0d144977-4
0.586
EDJ-MED-0d144977-5
0.586
EDJ-MED-33064c06-17
0.584
EDJ-MED-7587a9ee-2
0.581
EDJ-MED-33064c06-3
0.575
EDJ-MED-33064c06-10
0.575
ALP-POS-133e7cd9-1
0.574
ALP-POS-c3a90b22-1
0.571
EDJ-MED-9f4ac58c-2
0.571
EDJ-MED-98c0a822-3
0.571
EDJ-MED-33064c06-4
0.570
EDJ-MED-33064c06-9
0.570
ALP-POS-c3a90b22-12
0.570
MAT-POS-e48723dc-2
0.568
LUO-POS-e1dab717-2
0.568
EDJ-MED-976a33d5-1
0.568
MAT-POS-576f7758-2
0.568
MAT-POS-e48723dc-1
0.568
PET-UNK-7e9559de-2
0.566
PET-UNK-7e9559de-5
0.566
EDJ-MED-33064c06-6
0.560
PET-UNK-626a1084-1
0.556
PET-UNK-626a1084-3
0.556
EDJ-MED-9f4ac58c-6
0.553
VLA-UNK-c65c1026-1
0.548
EDJ-MED-98c0a822-4
0.548
ALP-POS-c3a90b22-3
0.548
EDJ-MED-33064c06-13
0.548
MAT-POS-e20a5dfb-1
0.547
MAT-POS-e20a5dfb-2
0.547
ALP-POS-e0fe77e5-7
0.547
ALP-POS-477dc5b7-5
0.547
EDJ-MED-59d5ca70-1
0.547
DAR-DIA-6be260fc-6
0.543
ALP-POS-c3a90b22-9
0.542
EDJ-MED-33064c06-11
0.542
LUO-POS-e1dab717-13
0.540
ALP-POS-133e7cd9-2
0.534
EDJ-MED-cc48ee33-2
0.534
ALP-POS-e0fe77e5-13
0.533
LUO-POS-e1dab717-19
0.509
PET-UNK-14142a25-17
0.509
PET-UNK-14142a25-8
0.509
PET-UNK-4c71d490-3
0.509
PET-UNK-4c71d490-7
0.509
VLA-UNK-3bd6fc51-1
0.505
VLA-UNK-61877630-5
0.504
VLA-UNK-8e615992-2
0.504
MAT-POS-a9372f04-1
0.500