Molecular Properties | |
SMILES: | O=C(CN1CC2(CCN(c3cncc4ccccc34)C2=O)c2cc(Cl)ccc2C1=O)NCC1CCC1 |
MW: | 502.18 |
Fraction sp3: | 0.36 |
HBA: | 4 |
HBD: | 1 |
Rotatable Bonds: | 5 |
TPSA: | 82.61 |
cLogP: | 3.94 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
EDJ-MED-4cb9dd84-1
0.947
EDJ-MED-33064c06-4
0.851
ALP-POS-c3a90b22-12
0.851
EDJ-MED-33064c06-9
0.851
EDJ-MED-33064c06-6
0.835
EDJ-MED-33064c06-2
0.784
EDJ-MED-33064c06-14
0.779
LUO-POS-9931618f-1
0.778
LUO-POS-9931618f-2
0.778
EDJ-MED-8bb691af-8
0.778
PET-UNK-14142a25-1
0.778
MIK-ENA-37e0b697-1
0.778
MIK-ENA-794411b8-1
0.778
PET-UNK-14142a25-10
0.778
EDJ-MED-33064c06-8
0.777
EDJ-MED-3af0740c-1
0.769
EDJ-MED-33064c06-1
0.769
MIK-ENA-434a856c-1
0.767
MIK-ENA-93ef1e28-1
0.767
EDJ-MED-33064c06-18
0.767
EDJ-MED-4cb9dd84-2
0.767
JOH-MSK-4bb3d434-1
0.762
EDJ-MED-33064c06-5
0.762
EDJ-MED-33064c06-12
0.762
EDJ-MED-33064c06-3
0.755
EDJ-MED-33064c06-10
0.755
EDJ-MED-33064c06-17
0.748
EDJ-MED-33064c06-15
0.720
EDJ-MED-40e596c8-5
0.710
MAT-POS-e75f6e44-13
0.697
EDJ-MED-40e596c8-4
0.691
EDJ-MED-59d5ca70-1
0.688
PET-UNK-14142a25-2
0.682
PET-UNK-14142a25-11
0.682
ALP-POS-c3a90b22-5
0.676
PET-UNK-aa57768f-2
0.673
PET-UNK-aa57768f-3
0.673
PET-UNK-aa57768f-8
0.673
PET-UNK-aa57768f-9
0.673
ALP-POS-ecbed2ba-12
0.655
MAT-POS-566864e2-1
0.655
MAT-POS-566864e2-2
0.655
EDG-MED-b1ef7fe3-4
0.645
PET-UNK-37c7074c-1
0.636
PET-UNK-37c7074c-3
0.636
PET-UNK-37c7074c-2
0.636
PET-UNK-37c7074c-4
0.636
PET-UNK-6af7266d-1
0.636
PET-UNK-6af7266d-3
0.636
EDJ-MED-0d144977-3
0.634
EDJ-MED-cc48ee33-7
0.634
PET-UNK-aa57768f-1
0.631
PET-UNK-aa57768f-7
0.631
EDJ-MED-0d144977-2
0.631
EDG-MED-b1ef7fe3-1
0.630
LUO-POS-8c3e556a-1
0.630
LUO-POS-8c3e556a-2
0.630
EDJ-MED-0d144977-5
0.628
ALP-POS-c3a90b22-8
0.623
LUO-POS-e1dab717-12
0.621
EDJ-MED-0d144977-1
0.619
EDJ-MED-0d144977-4
0.614
ALP-POS-c3a90b22-1
0.614
EDJ-MED-98c0a822-3
0.614
LUO-POS-e1dab717-2
0.611
EDJ-MED-976a33d5-1
0.611
MAT-POS-576f7758-2
0.611
MAT-POS-e48723dc-1
0.611
MAT-POS-e48723dc-2
0.611
MAT-POS-38eb6498-6
0.605
MAT-POS-ddfe83c6-1
0.605
EDJ-MED-cc48ee33-2
0.603
EDG-MED-b1ef7fe3-2
0.602
EDJ-MED-b6c6ee2b-6
0.602
VLA-UNK-61877630-5
0.602
VLA-UNK-8e615992-2
0.602
ALP-POS-afe0272e-2
0.600
MAT-POS-e75f6e44-20
0.598
EDG-MED-b1ef7fe3-3
0.596
EDJ-MED-7d88f880-1
0.590
ALP-POS-c3a90b22-3
0.590
EDJ-MED-98c0a822-4
0.590
EDJ-MED-33064c06-13
0.590
MAT-POS-e75f6e44-14
0.590
PET-UNK-aa57768f-5
0.589
PET-UNK-aa57768f-6
0.589
PET-UNK-aa57768f-11
0.589
PET-UNK-aa57768f-12
0.589
EDJ-MED-59d5ca70-2
0.585
MAT-POS-e75f6e44-18
0.585
ALP-POS-c3a90b22-9
0.583
EDJ-MED-33064c06-11
0.583
EDJ-MED-9f4ac58c-6
0.581
MAT-POS-e75f6e44-16
0.580
MAT-POS-e75f6e44-21
0.580
VLA-UNK-61877630-4
0.579
VLA-UNK-8e615992-1
0.579
PET-UNK-4c71d490-3
0.578
PET-UNK-4c71d490-7
0.578
MIK-ENA-9eb8d9fb-1
0.575