Molecular Properties | |
SMILES: | O=C(CN1CC2(CCN(c3cncc4ccccc34)C2=O)c2cc(Cl)ccc2C1=O)NCC1(CO)CC1 |
MW: | 518.17 |
Fraction sp3: | 0.36 |
HBA: | 5 |
HBD: | 2 |
Rotatable Bonds: | 6 |
TPSA: | 102.84 |
cLogP: | 2.91 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Long aliphatic chain
EDJ-MED-33064c06-2
0.838
EDJ-MED-33064c06-8
0.830
EDJ-MED-3af0740c-1
0.822
EDJ-MED-33064c06-17
0.816
EDJ-MED-33064c06-5
0.814
EDJ-MED-33064c06-14
0.814
EDJ-MED-33064c06-3
0.806
EDJ-MED-33064c06-1
0.786
EDJ-MED-33064c06-12
0.779
PET-UNK-14142a25-10
0.778
EDJ-MED-8bb691af-8
0.778
PET-UNK-14142a25-1
0.778
LUO-POS-9931618f-1
0.778
MIK-ENA-37e0b697-1
0.778
LUO-POS-9931618f-2
0.778
MIK-ENA-794411b8-1
0.778
EDJ-MED-4cb9dd84-1
0.777
ALP-POS-c3a90b22-11
0.755
EDJ-MED-33064c06-9
0.748
ALP-POS-c3a90b22-12
0.748
EDJ-MED-33064c06-4
0.748
JOH-MSK-4bb3d434-1
0.745
EDJ-MED-33064c06-6
0.734
EDJ-MED-33064c06-18
0.733
EDJ-MED-33064c06-15
0.720
MAT-POS-e75f6e44-12
0.697
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
PET-UNK-14142a25-2
0.667
PET-UNK-14142a25-11
0.667
EDJ-MED-40e596c8-4
0.661
PET-UNK-6af7266d-1
0.651
PET-UNK-6af7266d-3
0.651
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
EDJ-MED-40e596c8-5
0.634
EDJ-MED-0d144977-3
0.634
EDJ-MED-cc48ee33-7
0.634
EDJ-MED-cc48ee33-2
0.632
EDJ-MED-0d144977-2
0.631
PET-UNK-aa57768f-1
0.631
PET-UNK-aa57768f-7
0.631
LUO-POS-8c3e556a-2
0.630
EDG-MED-b1ef7fe3-1
0.630
LUO-POS-8c3e556a-1
0.630
EDJ-MED-4cb9dd84-2
0.625
LUO-POS-e1dab717-2
0.625
EDJ-MED-976a33d5-1
0.625
MAT-POS-576f7758-2
0.625
MIK-ENA-434a856c-1
0.625
MIK-ENA-93ef1e28-1
0.625
MAT-POS-e48723dc-1
0.625
MAT-POS-e48723dc-2
0.625
EDJ-MED-0d144977-1
0.619
EDG-MED-b1ef7fe3-2
0.616
EDJ-MED-b6c6ee2b-6
0.616
EDJ-MED-59d5ca70-1
0.615
EDJ-MED-0d144977-4
0.614
ALP-POS-c3a90b22-1
0.614
EDJ-MED-98c0a822-3
0.614
EDJ-MED-0d144977-5
0.614
EDG-MED-b1ef7fe3-3
0.611
ALP-POS-c3a90b22-8
0.609
MAT-POS-38eb6498-6
0.605
ALP-POS-c3a90b22-3
0.603
EDJ-MED-98c0a822-4
0.603
EDJ-MED-33064c06-13
0.603
VLA-UNK-61877630-5
0.602
VLA-UNK-8e615992-2
0.602
ALP-POS-afe0272e-2
0.600
VLA-UNK-8e615992-1
0.593
VLA-UNK-61877630-4
0.593
MAT-POS-ddfe83c6-1
0.591
EDJ-MED-7d88f880-1
0.590
ALP-POS-c3a90b22-9
0.583
EDJ-MED-33064c06-11
0.583
MAT-POS-e75f6e44-5
0.583
MAT-POS-e75f6e44-2
0.578
PET-UNK-4c71d490-3
0.578
PET-UNK-4c71d490-7
0.578
PET-UNK-aa57768f-12
0.575
PET-UNK-aa57768f-5
0.575
PET-UNK-aa57768f-6
0.575
PET-UNK-aa57768f-11
0.575
MAT-POS-853c0ffa-1
0.574
MAT-POS-1d5ab790-3
0.574
EDJ-MED-9f4ac58c-2
0.573
ALP-POS-ecbed2ba-14
0.569
MAT-POS-e75f6e44-1
0.569
MAT-POS-e75f6e44-15
0.568
EDJ-MED-9f4ac58c-6
0.568
LUO-POS-868e8996-8
0.565
MAT-POS-1bed62cf-2
0.565
LUO-POS-868e8996-7
0.565