Molecular Properties | |
SMILES: | O=C(NCCN1CC2(CCN(c3cncc4ccccc34)C2=O)c2cc(Cl)ccc2C1=O)C1CC1 |
MW: | 488.16 |
Fraction sp3: | 0.33 |
HBA: | 4 |
HBD: | 1 |
Rotatable Bonds: | 5 |
TPSA: | 82.61 |
cLogP: | 3.54 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
MAT-POS-c7726e07-5
ALP-POS-c3a90b22-5
0.740
EDJ-MED-4cb9dd84-1
0.710
LUO-POS-9931618f-1
0.709
PET-UNK-14142a25-1
0.709
MIK-ENA-37e0b697-1
0.709
MIK-ENA-794411b8-1
0.709
LUO-POS-9931618f-2
0.709
EDJ-MED-8bb691af-8
0.709
PET-UNK-14142a25-10
0.709
EDJ-MED-33064c06-18
0.701
JOH-MSK-4bb3d434-1
0.695
ALP-POS-c3a90b22-11
0.691
PET-UNK-aa57768f-3
0.689
PET-UNK-aa57768f-9
0.689
EDJ-MED-3af0740c-1
0.688
EDJ-MED-33064c06-2
0.685
EDJ-MED-33064c06-8
0.679
EDJ-MED-40e596c8-5
0.679
EDJ-MED-40e596c8-3
0.676
PET-UNK-aa57768f-2
0.673
PET-UNK-aa57768f-8
0.673
EDJ-MED-33064c06-1
0.673
EDJ-MED-33064c06-6
0.673
EDJ-MED-33064c06-4
0.670
ALP-POS-c3a90b22-12
0.670
EDJ-MED-33064c06-9
0.670
EDJ-MED-33064c06-5
0.667
EDJ-MED-33064c06-12
0.667
EDJ-MED-33064c06-14
0.667
EDJ-MED-33064c06-3
0.661
EDJ-MED-33064c06-10
0.661
EDJ-MED-0d144977-2
0.661
EDJ-MED-33064c06-15
0.658
EDJ-MED-33064c06-17
0.655
PET-UNK-aa57768f-7
0.645
PET-UNK-aa57768f-1
0.645
ALP-POS-c3a90b22-8
0.637
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-3
0.636
PET-UNK-6af7266d-1
0.636
EDJ-MED-0d144977-3
0.634
EDJ-MED-cc48ee33-7
0.634
EDJ-MED-59d5ca70-1
0.629
EDJ-MED-0d144977-5
0.628
EDJ-MED-0d144977-4
0.628
EDJ-MED-0d144977-1
0.619
LUO-POS-e1dab717-2
0.611
EDJ-MED-976a33d5-1
0.611
MAT-POS-576f7758-2
0.611
MAT-POS-e48723dc-2
0.611
MAT-POS-e48723dc-1
0.611
PET-UNK-14142a25-2
0.607
PET-UNK-14142a25-11
0.607
ALP-POS-c3a90b22-1
0.600
EDJ-MED-98c0a822-3
0.600
ALP-POS-c3a90b22-3
0.590
EDJ-MED-33064c06-13
0.590
EDJ-MED-cc48ee33-2
0.590
EDJ-MED-98c0a822-4
0.590
PET-UNK-aa57768f-6
0.589
PET-UNK-aa57768f-12
0.589
JAG-UCB-f37eaa14-4
0.579
PET-UNK-aa57768f-5
0.575
PET-UNK-aa57768f-11
0.575
EDJ-MED-9f4ac58c-2
0.573
LUO-POS-8c3e556a-1
0.571
EDG-MED-b1ef7fe3-1
0.571
LUO-POS-8c3e556a-2
0.571
EDG-MED-b1ef7fe3-4
0.571
ALP-POS-c3a90b22-9
0.570
EDJ-MED-33064c06-11
0.570
EDJ-MED-4cb9dd84-2
0.569
MIK-ENA-434a856c-1
0.569
MIK-ENA-93ef1e28-1
0.569
EDJ-MED-9f4ac58c-6
0.568
VLA-UNK-61877630-5
0.560
VLA-UNK-8e615992-2
0.560
ALP-POS-afe0272e-2
0.558
ALP-POS-ecbed2ba-12
0.556
MAT-POS-566864e2-1
0.556
MAT-POS-566864e2-2
0.556
PET-UNK-aa57768f-10
0.555
PET-UNK-aa57768f-4
0.555
MAT-POS-38eb6498-6
0.551
MAT-POS-e75f6e44-2
0.551
MAT-POS-ddfe83c6-1
0.551
EDJ-MED-976a33d5-3
0.547
EDG-MED-b1ef7fe3-2
0.547
EDJ-MED-b6c6ee2b-6
0.547
MAT-POS-c7726e07-5
0.544
LUO-POS-868e8996-12
0.544
LUO-POS-868e8996-11
0.544
MAT-POS-c7726e07-6
0.544
EDJ-MED-8bb691af-4
0.544
ALP-POS-ecbed2ba-14
0.542
MAT-POS-69786b79-2
0.542
EDG-MED-b1ef7fe3-3
0.542