Molecular Properties | |
SMILES: | O=C1c2ccc(Cl)cc2[C@@]2(CCN(c3cncc4ccccc34)C2=O)CN1Cc1ccon1 |
MW: | 458.11 |
Fraction sp3: | 0.2 |
HBA: | 5 |
HBD: | 0 |
Rotatable Bonds: | 3 |
TPSA: | 79.54 |
cLogP: | 4.21 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
PET-UNK-37c7074c-4
1.000
EDJ-MED-0d144977-1
0.770
PET-UNK-aa57768f-1
0.750
PET-UNK-aa57768f-7
0.750
PET-UNK-37c7074c-1
0.740
PET-UNK-37c7074c-3
0.740
PET-UNK-6af7266d-1
0.740
PET-UNK-6af7266d-3
0.740
EDJ-MED-cc48ee33-7
0.718
EDJ-MED-0d144977-3
0.718
EDJ-MED-0d144977-2
0.716
PET-UNK-aa57768f-8
0.714
PET-UNK-aa57768f-2
0.714
PET-UNK-aa57768f-3
0.714
PET-UNK-aa57768f-9
0.714
LUO-POS-9931618f-2
0.700
PET-UNK-14142a25-10
0.700
EDJ-MED-8bb691af-8
0.700
PET-UNK-14142a25-1
0.700
MIK-ENA-37e0b697-1
0.700
LUO-POS-9931618f-1
0.700
MIK-ENA-794411b8-1
0.700
EDJ-MED-0d144977-4
0.695
EDJ-MED-0d144977-5
0.695
JOH-MSK-4bb3d434-1
0.686
EDJ-MED-33064c06-8
0.670
ALP-POS-c3a90b22-5
0.667
EDJ-MED-33064c06-2
0.660
EDJ-MED-33064c06-18
0.660
EDJ-MED-33064c06-12
0.657
EDJ-MED-33064c06-14
0.657
EDJ-MED-4cb9dd84-1
0.654
EDJ-MED-40e596c8-5
0.654
EDJ-MED-33064c06-3
0.651
EDJ-MED-3af0740c-1
0.648
EDJ-MED-33064c06-1
0.648
EDJ-MED-33064c06-15
0.648
EDJ-MED-33064c06-9
0.645
ALP-POS-c3a90b22-12
0.645
PET-UNK-aa57768f-4
0.642
PET-UNK-aa57768f-10
0.642
ALP-POS-c3a90b22-8
0.642
EDJ-MED-33064c06-5
0.642
EDJ-MED-40e596c8-4
0.636
EDJ-MED-33064c06-10
0.636
ALP-POS-c3a90b22-11
0.636
EDJ-MED-33064c06-4
0.631
EDJ-MED-33064c06-17
0.631
MAT-POS-e48723dc-2
0.630
LUO-POS-e1dab717-2
0.630
EDJ-MED-976a33d5-1
0.630
MAT-POS-576f7758-2
0.630
MAT-POS-e48723dc-1
0.630
EDJ-MED-33064c06-6
0.619
ALP-POS-c3a90b22-1
0.618
EDJ-MED-98c0a822-3
0.618
PET-UNK-aa57768f-5
0.607
PET-UNK-aa57768f-6
0.607
PET-UNK-aa57768f-11
0.607
PET-UNK-aa57768f-12
0.607
EDJ-MED-98c0a822-4
0.607
ALP-POS-c3a90b22-3
0.607
EDJ-MED-33064c06-13
0.607
EDJ-MED-9f4ac58c-2
0.604
ALP-POS-c3a90b22-9
0.600
EDJ-MED-33064c06-11
0.600
EDJ-MED-9f4ac58c-6
0.598
PET-UNK-14142a25-11
0.596
PET-UNK-14142a25-2
0.596
EDJ-MED-cc48ee33-2
0.593
EDJ-MED-59d5ca70-1
0.591
VLA-UNK-3bd6fc51-1
0.565
EDG-MED-b1ef7fe3-1
0.560
LUO-POS-8c3e556a-1
0.560
EDG-MED-b1ef7fe3-4
0.560
LUO-POS-8c3e556a-2
0.560
ALP-POS-477dc5b7-4
0.558
EDJ-MED-159244ea-1
0.558
MAT-POS-983b399a-1
0.558
LUO-POS-e1dab717-19
0.556
PET-UNK-7e9559de-1
0.553
MAT-POS-96396902-1
0.553
PET-UNK-7e9559de-4
0.553
VLA-UNK-61877630-5
0.549
VLA-UNK-8e615992-2
0.549
EDJ-MED-8bb691af-4
0.545
MAT-POS-c7726e07-5
0.545
LUO-POS-868e8996-11
0.545
MAT-POS-c7726e07-6
0.545
ALP-POS-afe0272e-2
0.545
LUO-POS-868e8996-12
0.545
PET-UNK-14142a25-3
0.543
LUO-POS-e1dab717-14
0.543
PET-UNK-14142a25-12
0.543
JAG-UCB-f37eaa14-4
0.540
MAT-POS-38eb6498-6
0.539
JAG-UCB-f37eaa14-3
0.538
EDJ-MED-7587a9ee-3
0.537
EDG-MED-b1ef7fe3-2
0.535
EDJ-MED-b6c6ee2b-6
0.535