Molecular Properties | |
SMILES: | C#CCN1C[C@]2(CC(=O)N(c3cncc4ccccc34)C2=O)c2cc(Cl)ccc2C1=O |
MW: | 429.09 |
Fraction sp3: | 0.17 |
HBA: | 4 |
HBD: | 0 |
Rotatable Bonds: | 2 |
TPSA: | 70.58 |
cLogP: | 3.18 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
phthalimide
triple bond
triple_bond
PET-UNK-626a1084-4
1.000
PET-UNK-626a1084-1
0.865
PET-UNK-626a1084-3
0.865
MAT-POS-1bed62cf-2
0.735
LUO-POS-868e8996-7
0.735
LUO-POS-868e8996-8
0.735
JOH-MSK-4bb3d434-2
0.727
PET-UNK-77d5678a-6
0.727
12_-111-3e02a1cd-2
0.727
PET-UNK-77d5678a-3
0.727
PET-UNK-6af7266d-2
0.727
PET-UNK-6af7266d-4
0.727
PET-UNK-77d5678a-2
0.713
12_-111-3e02a1cd-1
0.713
PET-UNK-77d5678a-5
0.713
PET-UNK-aa57768f-3
0.691
PET-UNK-aa57768f-9
0.691
PET-UNK-aa57768f-6
0.647
PET-UNK-aa57768f-12
0.647
PET-UNK-aa57768f-8
0.592
PET-UNK-aa57768f-2
0.592
PET-UNK-4c71d490-3
0.573
PET-UNK-4c71d490-7
0.573
JOH-MSK-51c67e7d-1
0.564
JOH-MSK-51c67e7d-2
0.564
PET-UNK-aa57768f-5
0.556
PET-UNK-aa57768f-11
0.556
PET-UNK-94036022-11
0.550
PET-UNK-77d5678a-1
0.550
PET-UNK-77d5678a-4
0.550
PET-UNK-94036022-4
0.550
JOH-MSK-1f2dff76-1
0.532
JOH-MSK-1f2dff76-2
0.532
MAT-POS-1bed62cf-3
0.532
PET-UNK-4c71d490-1
0.526
PET-UNK-4c71d490-5
0.526
LUO-POS-9931618f-2
0.523
PET-UNK-14142a25-10
0.523
EDJ-MED-8bb691af-8
0.523
PET-UNK-14142a25-1
0.523
MIK-ENA-37e0b697-1
0.523
LUO-POS-9931618f-1
0.523
MIK-ENA-794411b8-1
0.523
PET-UNK-94036022-5
0.518
PET-UNK-94036022-12
0.518
PET-UNK-6af7266d-1
0.518
PET-UNK-6af7266d-3
0.518
VLA-UCB-50c39ae8-2
0.514
VLA-UCB-05e51b3f-5
0.514
BEN-BAS-c2bc0d80-6
0.514
MAT-POS-94643566-1
0.514
JOH-MSK-4bb3d434-1
0.514
MAT-POS-1bed62cf-1
0.513
LUO-POS-868e8996-9
0.513
LUO-POS-868e8996-10
0.513
ALP-POS-c3a90b22-8
0.509
JOH-MSK-1f2dff76-3
0.505
JOH-MSK-1f2dff76-4
0.505
PET-UNK-37c7074c-1
0.504
PET-UNK-37c7074c-3
0.504
PET-UNK-37c7074c-2
0.504
PET-UNK-37c7074c-4
0.504
EDJ-MED-33064c06-8
0.504
PET-UNK-aa57768f-1
0.500
ALP-POS-c3a90b22-5
0.500
EDJ-MED-33064c06-1
0.500
EDJ-MED-33064c06-15
0.500
PET-UNK-aa57768f-7
0.500
EDJ-MED-0d144977-2
0.500
EDJ-MED-0d144977-4
0.500
EDJ-MED-33064c06-5
0.496
EDJ-MED-33064c06-12
0.496
EDJ-MED-33064c06-14
0.496
PET-UNK-4c71d490-4
0.496
PET-UNK-4c71d490-8
0.496
EDJ-MED-33064c06-2
0.496
EDJ-MED-33064c06-18
0.496
EDJ-MED-40e596c8-4
0.492
MIC-UNK-eb20c3e1-2
0.491
EDJ-MED-cc48ee33-7
0.491
EDJ-MED-0d144977-3
0.491
EDJ-MED-0d144977-1
0.491
EDJ-MED-4cb9dd84-1
0.491
EDJ-MED-40e596c8-5
0.491
PET-UNK-14142a25-2
0.491
PET-UNK-14142a25-11
0.491
EDJ-MED-33064c06-17
0.487
EDJ-MED-3af0740c-1
0.487
EDJ-MED-0d144977-5
0.487
JOH-MSK-4bb3d434-3
0.487
EDJ-MED-33064c06-3
0.479
EDJ-MED-33064c06-10
0.479
ALP-POS-c3a90b22-11
0.479
VLA-UNK-70dd90ef-3
0.476
EDJ-MED-33064c06-4
0.475
EDJ-MED-33064c06-9
0.475
ALP-POS-c3a90b22-12
0.475
EDJ-MED-9f4ac58c-2
0.475
VLA-UNK-3a43cd95-4
0.472
PET-UNK-aa57768f-4
0.471