Molecular Properties | |
SMILES: | O=C1c2ccc(Cl)cc2[C@@]2(CCN(c3cncc4ccccc34)C2=O)CN1Cc1nncs1 |
MW: | 475.09 |
Fraction sp3: | 0.21 |
HBA: | 6 |
HBD: | 0 |
Rotatable Bonds: | 3 |
TPSA: | 79.29 |
cLogP: | 4.07 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
PET-UNK-6af7266d-3
1.000
PET-UNK-aa57768f-1
0.750
PET-UNK-aa57768f-7
0.750
PET-UNK-37c7074c-2
0.740
PET-UNK-37c7074c-4
0.740
EDJ-MED-0d144977-2
0.733
PET-UNK-aa57768f-8
0.732
PET-UNK-aa57768f-2
0.732
PET-UNK-37c7074c-1
0.723
PET-UNK-37c7074c-3
0.723
PET-UNK-aa57768f-3
0.714
PET-UNK-aa57768f-9
0.714
PET-UNK-7e9559de-1
0.702
EDJ-MED-0d144977-3
0.702
EDJ-MED-cc48ee33-7
0.702
PET-UNK-7e9559de-4
0.702
MAT-POS-96396902-1
0.702
EDJ-MED-0d144977-1
0.702
MIK-ENA-794411b8-1
0.700
LUO-POS-9931618f-1
0.700
MIK-ENA-37e0b697-1
0.700
LUO-POS-9931618f-2
0.700
EDJ-MED-8bb691af-8
0.700
PET-UNK-14142a25-10
0.700
PET-UNK-14142a25-1
0.700
PET-UNK-6af7266d-2
0.699
PET-UNK-6af7266d-4
0.699
EDJ-MED-0d144977-5
0.695
EDJ-MED-0d144977-4
0.695
JOH-MSK-4bb3d434-1
0.686
EDJ-MED-33064c06-2
0.676
EDJ-MED-33064c06-8
0.670
ALP-POS-c3a90b22-5
0.667
EDJ-MED-33064c06-1
0.664
EDJ-MED-33064c06-18
0.660
EDJ-MED-33064c06-14
0.657
EDJ-MED-4cb9dd84-1
0.654
EDJ-MED-40e596c8-5
0.654
EDJ-MED-33064c06-10
0.651
EDJ-MED-3af0740c-1
0.648
EDJ-MED-33064c06-15
0.648
PET-UNK-aa57768f-10
0.642
EDJ-MED-33064c06-5
0.642
EDJ-MED-33064c06-12
0.642
PET-UNK-aa57768f-4
0.642
ALP-POS-c3a90b22-8
0.642
EDJ-MED-33064c06-3
0.636
ALP-POS-c3a90b22-11
0.636
EDJ-MED-40e596c8-4
0.636
EDJ-MED-33064c06-4
0.631
EDJ-MED-33064c06-17
0.631
ALP-POS-c3a90b22-12
0.631
EDJ-MED-33064c06-9
0.631
PET-UNK-aa57768f-5
0.623
PET-UNK-aa57768f-11
0.623
EDJ-MED-33064c06-6
0.619
MAT-POS-e48723dc-2
0.615
MAT-POS-576f7758-2
0.615
EDJ-MED-976a33d5-1
0.615
LUO-POS-e1dab717-2
0.615
MAT-POS-e48723dc-1
0.615
PET-UNK-7e9559de-2
0.613
PET-UNK-7e9559de-5
0.613
PET-UNK-aa57768f-6
0.607
PET-UNK-aa57768f-12
0.607
ALP-POS-c3a90b22-1
0.604
EDJ-MED-98c0a822-3
0.604
EDJ-MED-9f4ac58c-2
0.604
EDJ-MED-9f4ac58c-6
0.598
PET-UNK-14142a25-2
0.596
PET-UNK-14142a25-11
0.596
EDJ-MED-33064c06-13
0.593
EDJ-MED-98c0a822-4
0.593
ALP-POS-c3a90b22-3
0.593
EDJ-MED-59d5ca70-1
0.591
EDJ-MED-cc48ee33-2
0.579
EDG-MED-b1ef7fe3-1
0.574
LUO-POS-8c3e556a-1
0.574
LUO-POS-8c3e556a-2
0.574
ALP-POS-c3a90b22-9
0.573
EDJ-MED-33064c06-11
0.573
VLA-UNK-8e615992-2
0.562
VLA-UNK-61877630-5
0.562
EDG-MED-b1ef7fe3-4
0.560
ALP-POS-afe0272e-2
0.560
MAT-POS-ddfe83c6-1
0.553
MAT-POS-38eb6498-6
0.553
EDJ-MED-7587a9ee-3
0.551
EDJ-MED-b6c6ee2b-6
0.549
EDG-MED-b1ef7fe3-2
0.549
EDG-MED-b1ef7fe3-3
0.544
LUO-POS-e1dab717-19
0.541
VLA-UNK-8e615992-1
0.540
JAG-UCB-f37eaa14-4
0.540
VLA-UNK-61877630-4
0.540
PET-UNK-7e9559de-6
0.538
PET-UNK-7e9559de-3
0.538
VLA-UNK-3bd6fc51-1
0.536
PET-UNK-626a1084-3
0.532
EDJ-MED-8bb691af-4
0.532