Molecular Properties | |
SMILES: | CNC(=O)CN1C[C@]2(CCCN(c3cncc4ccccc34)C2=O)c2cc(Cl)ccc2C1=O |
MW: | 462.15 |
Fraction sp3: | 0.28 |
HBA: | 4 |
HBD: | 1 |
Rotatable Bonds: | 3 |
TPSA: | 82.61 |
cLogP: | 3.15 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
PET-UNK-14142a25-2
1.000
LUO-POS-9931618f-2
0.848
PET-UNK-14142a25-10
0.848
EDJ-MED-8bb691af-8
0.848
PET-UNK-14142a25-1
0.848
MIK-ENA-37e0b697-1
0.848
LUO-POS-9931618f-1
0.848
MIK-ENA-794411b8-1
0.848
PET-UNK-aa57768f-5
0.755
PET-UNK-aa57768f-6
0.755
PET-UNK-aa57768f-11
0.755
PET-UNK-aa57768f-12
0.755
PET-UNK-14142a25-3
0.721
LUO-POS-e1dab717-14
0.721
PET-UNK-14142a25-12
0.721
JOH-MSK-4bb3d434-1
0.720
PET-UNK-aa57768f-4
0.705
PET-UNK-aa57768f-10
0.705
EDJ-MED-33064c06-3
0.698
EDJ-MED-33064c06-1
0.695
EDJ-MED-33064c06-2
0.692
EDJ-MED-33064c06-18
0.692
EDJ-MED-33064c06-5
0.689
EDJ-MED-33064c06-12
0.689
EDJ-MED-33064c06-14
0.689
EDJ-MED-33064c06-8
0.686
PET-UNK-4c71d490-3
0.686
PET-UNK-4c71d490-7
0.686
EDJ-MED-4cb9dd84-1
0.686
EDG-MED-b1ef7fe3-1
0.683
LUO-POS-8c3e556a-1
0.683
EDG-MED-b1ef7fe3-4
0.683
LUO-POS-8c3e556a-2
0.683
ALP-POS-c3a90b22-5
0.683
ALP-POS-c3a90b22-11
0.682
EDJ-MED-3af0740c-1
0.679
EDJ-MED-33064c06-15
0.679
ALP-POS-133e7cd9-1
0.670
EDJ-MED-33064c06-10
0.667
EDJ-MED-33064c06-6
0.664
EDJ-MED-33064c06-4
0.661
EDJ-MED-33064c06-17
0.661
EDJ-MED-33064c06-9
0.661
ALP-POS-c3a90b22-12
0.661
EDJ-MED-fed7ac0b-1
0.660
MAT-POS-1bed62cf-2
0.657
LUO-POS-868e8996-7
0.657
LUO-POS-868e8996-8
0.657
PET-UNK-14142a25-17
0.654
MAT-POS-38eb6498-6
0.654
PET-UNK-14142a25-8
0.654
EDJ-MED-7d88f880-1
0.651
EDG-MED-b1ef7fe3-2
0.651
VLA-UNK-61877630-5
0.651
EDJ-MED-b6c6ee2b-6
0.651
VLA-UNK-8e615992-2
0.651
ALP-POS-afe0272e-2
0.650
ALP-POS-c3a90b22-1
0.648
PET-UNK-14142a25-4
0.648
PET-UNK-14142a25-13
0.648
EDJ-MED-98c0a822-3
0.648
MAT-POS-e48723dc-2
0.645
EDG-MED-b1ef7fe3-3
0.645
LUO-POS-e1dab717-2
0.645
EDJ-MED-976a33d5-1
0.645
MAT-POS-576f7758-2
0.645
MAT-POS-e48723dc-1
0.645
PET-UNK-14142a25-6
0.642
PET-UNK-14142a25-15
0.642
EDJ-MED-a12e3a20-2
0.642
VLA-UNK-61877630-4
0.642
VLA-UNK-8e615992-1
0.642
MAT-POS-ddfe83c6-1
0.639
PET-UNK-4c71d490-1
0.633
PET-UNK-4c71d490-5
0.633
PET-UNK-aa57768f-8
0.631
PET-UNK-aa57768f-2
0.631
PET-UNK-aa57768f-3
0.631
PET-UNK-aa57768f-9
0.631
EDJ-MED-cc48ee33-7
0.624
EDJ-MED-0d144977-3
0.624
EDJ-MED-98c0a822-4
0.622
ALP-POS-c3a90b22-3
0.622
EDJ-MED-33064c06-13
0.622
EDJ-MED-8bb691af-9
0.620
EDJ-MED-0d144977-2
0.620
LUO-POS-e1dab717-13
0.615
EDJ-MED-40e596c8-4
0.607
MAT-POS-1d5ab790-3
0.606
MAT-POS-853c0ffa-1
0.606
EDJ-MED-8bb691af-7
0.602
ALP-POS-c3a90b22-9
0.600
EDJ-MED-fd8ed875-1
0.600
EDJ-MED-33064c06-11
0.600
EDJ-MED-b6c6ee2b-5
0.598
MAT-POS-38eb6498-4
0.598
PET-UNK-37c7074c-1
0.596
PET-UNK-37c7074c-3
0.596
PET-UNK-37c7074c-2
0.596
PET-UNK-37c7074c-4
0.596