Molecular Properties | |
SMILES: | C#CCN1CC2(CCN(c3cncc4ccccc34)C2=O)c2cc(Cl)ccc2C1=O |
MW: | 415.11 |
Fraction sp3: | 0.21 |
HBA: | 3 |
HBD: | 0 |
Rotatable Bonds: | 2 |
TPSA: | 53.51 |
cLogP: | 3.65 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
triple bond
triple_bond
PET-UNK-aa57768f-3
1.000
PET-UNK-aa57768f-8
0.862
PET-UNK-aa57768f-2
0.862
PET-UNK-aa57768f-6
0.844
PET-UNK-aa57768f-12
0.844
EDJ-MED-8bb691af-8
0.745
PET-UNK-14142a25-10
0.745
MIK-ENA-794411b8-1
0.745
MIK-ENA-37e0b697-1
0.745
PET-UNK-14142a25-1
0.745
LUO-POS-9931618f-1
0.745
LUO-POS-9931618f-2
0.745
JOH-MSK-4bb3d434-1
0.729
PET-UNK-aa57768f-5
0.729
PET-UNK-aa57768f-11
0.729
PET-UNK-37c7074c-1
0.714
PET-UNK-37c7074c-3
0.714
PET-UNK-37c7074c-2
0.714
PET-UNK-37c7074c-4
0.714
PET-UNK-6af7266d-3
0.714
PET-UNK-6af7266d-1
0.714
EDJ-MED-33064c06-8
0.710
PET-UNK-aa57768f-1
0.707
PET-UNK-aa57768f-7
0.707
EDJ-MED-0d144977-2
0.707
ALP-POS-c3a90b22-5
0.707
EDJ-MED-33064c06-15
0.703
EDJ-MED-33064c06-2
0.700
EDJ-MED-33064c06-18
0.700
EDJ-MED-33064c06-5
0.696
EDJ-MED-33064c06-12
0.696
EDJ-MED-33064c06-14
0.696
ALP-POS-c3a90b22-8
0.696
EDJ-MED-4cb9dd84-1
0.693
EDJ-MED-cc48ee33-7
0.693
EDJ-MED-0d144977-3
0.693
EDJ-MED-0d144977-1
0.693
EDJ-MED-40e596c8-5
0.693
PET-UNK-626a1084-2
0.691
PET-UNK-626a1084-4
0.691
EDJ-MED-40e596c8-4
0.689
EDJ-MED-3af0740c-1
0.686
EDJ-MED-33064c06-1
0.686
EDJ-MED-0d144977-4
0.686
EDJ-MED-0d144977-5
0.686
EDJ-MED-33064c06-17
0.683
EDJ-MED-33064c06-3
0.673
EDJ-MED-33064c06-10
0.673
ALP-POS-c3a90b22-11
0.673
EDJ-MED-33064c06-4
0.667
ALP-POS-c3a90b22-12
0.667
EDJ-MED-33064c06-9
0.667
EDJ-MED-33064c06-6
0.654
EDJ-MED-9f4ac58c-2
0.654
LUO-POS-e1dab717-2
0.635
MAT-POS-576f7758-2
0.635
EDJ-MED-976a33d5-1
0.635
MAT-POS-e48723dc-1
0.635
MAT-POS-e48723dc-2
0.635
EDJ-MED-9f4ac58c-6
0.632
PET-UNK-14142a25-2
0.631
PET-UNK-14142a25-11
0.631
EDJ-MED-98c0a822-3
0.623
ALP-POS-c3a90b22-1
0.623
EDJ-MED-98c0a822-4
0.611
EDJ-MED-cc48ee33-2
0.611
ALP-POS-c3a90b22-3
0.611
EDJ-MED-33064c06-13
0.611
EDJ-MED-59d5ca70-1
0.609
EDJ-MED-33064c06-11
0.604
ALP-POS-c3a90b22-9
0.604
PET-UNK-aa57768f-4
0.602
PET-UNK-aa57768f-10
0.602
VLA-UNK-61877630-5
0.594
VLA-UNK-8e615992-2
0.594
LUO-POS-8c3e556a-1
0.592
EDG-MED-b1ef7fe3-4
0.592
EDG-MED-b1ef7fe3-1
0.592
LUO-POS-8c3e556a-2
0.592
PET-UNK-626a1084-1
0.592
PET-UNK-626a1084-3
0.592
EDG-MED-b1ef7fe3-2
0.579
EDJ-MED-b6c6ee2b-6
0.579
ALP-POS-afe0272e-2
0.577
EDG-MED-b1ef7fe3-3
0.574
LUO-POS-e1dab717-19
0.573
VLA-UNK-8e615992-1
0.570
JAG-UCB-f37eaa14-4
0.570
VLA-UNK-61877630-4
0.570
MAT-POS-38eb6498-6
0.569
EDJ-MED-7587a9ee-3
0.569
JAG-UCB-f37eaa14-9
0.563
MAT-POS-c7726e07-6
0.562
MAT-POS-c7726e07-5
0.562
EDJ-MED-8bb691af-4
0.562
LUO-POS-868e8996-11
0.562
LUO-POS-868e8996-12
0.562
JAG-UCB-f37eaa14-5
0.561
PET-UNK-94036022-9
0.560
ALP-POS-ecbed2ba-14
0.560