Molecular Properties | |
SMILES: | O=C1c2ccc(Cl)cc2[C@@]2(CCN(c3cncc4ccccc34)C2=O)CN1Cc1nnco1 |
MW: | 459.11 |
Fraction sp3: | 0.21 |
HBA: | 6 |
HBD: | 0 |
Rotatable Bonds: | 3 |
TPSA: | 92.43 |
cLogP: | 3.6 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
PET-UNK-aa57768f-7
1.000
PET-UNK-aa57768f-4
0.856
PET-UNK-aa57768f-10
0.856
PET-UNK-37c7074c-2
0.750
PET-UNK-37c7074c-4
0.750
PET-UNK-6af7266d-1
0.750
PET-UNK-6af7266d-3
0.750
PET-UNK-37c7074c-1
0.733
PET-UNK-37c7074c-3
0.733
EDJ-MED-0d144977-2
0.725
PET-UNK-aa57768f-2
0.724
PET-UNK-aa57768f-8
0.724
EDJ-MED-0d144977-3
0.712
EDJ-MED-cc48ee33-7
0.712
EDJ-MED-0d144977-1
0.712
PET-UNK-aa57768f-3
0.707
PET-UNK-aa57768f-9
0.707
JOH-MSK-4bb3d434-1
0.696
12_-111-3e02a1cd-1
0.695
PET-UNK-77d5678a-2
0.695
PET-UNK-77d5678a-5
0.695
LUO-POS-9931618f-1
0.693
LUO-POS-9931618f-2
0.693
EDJ-MED-8bb691af-8
0.693
PET-UNK-14142a25-1
0.693
MIK-ENA-37e0b697-1
0.693
MIK-ENA-794411b8-1
0.693
PET-UNK-14142a25-10
0.693
EDJ-MED-0d144977-5
0.689
EDJ-MED-0d144977-4
0.689
EDJ-MED-33064c06-8
0.664
ALP-POS-c3a90b22-5
0.660
EDJ-MED-33064c06-2
0.654
EDJ-MED-33064c06-18
0.654
EDJ-MED-33064c06-14
0.651
EDJ-MED-4cb9dd84-1
0.648
EDJ-MED-40e596c8-5
0.648
EDJ-MED-40e596c8-4
0.645
EDJ-MED-3af0740c-1
0.642
EDJ-MED-33064c06-1
0.642
EDJ-MED-33064c06-15
0.642
ALP-POS-c3a90b22-12
0.640
EDJ-MED-33064c06-9
0.640
EDJ-MED-33064c06-5
0.636
EDJ-MED-33064c06-12
0.636
ALP-POS-c3a90b22-8
0.636
EDJ-MED-33064c06-3
0.631
EDJ-MED-33064c06-10
0.631
ALP-POS-c3a90b22-11
0.631
EDJ-MED-33064c06-4
0.625
EDJ-MED-33064c06-17
0.625
PET-UNK-aa57768f-5
0.617
PET-UNK-aa57768f-11
0.617
EDJ-MED-33064c06-6
0.614
PET-UNK-aa57768f-6
0.602
PET-UNK-aa57768f-12
0.602
EDJ-MED-cc48ee33-2
0.602
EDJ-MED-9f4ac58c-2
0.598
LUO-POS-e1dab717-2
0.595
EDJ-MED-976a33d5-1
0.595
MAT-POS-576f7758-2
0.595
MAT-POS-e48723dc-1
0.595
MAT-POS-e48723dc-2
0.595
EDJ-MED-9f4ac58c-6
0.593
PET-UNK-14142a25-2
0.591
PET-UNK-14142a25-11
0.591
ALP-POS-c3a90b22-3
0.588
EDJ-MED-98c0a822-4
0.588
EDJ-MED-33064c06-13
0.588
ALP-POS-c3a90b22-1
0.584
EDJ-MED-98c0a822-3
0.584
EDJ-MED-59d5ca70-1
0.573
ALP-POS-c3a90b22-9
0.568
EDJ-MED-33064c06-11
0.568
EDG-MED-b1ef7fe3-1
0.555
LUO-POS-8c3e556a-1
0.555
LUO-POS-8c3e556a-2
0.555
EDG-MED-b1ef7fe3-4
0.555
PET-UNK-7e9559de-1
0.548
PET-UNK-7e9559de-4
0.548
MAT-POS-96396902-1
0.548
VLA-UNK-61877630-5
0.544
VLA-UNK-8e615992-2
0.544
JAG-UCB-f37eaa14-8
0.544
ALP-POS-afe0272e-2
0.541
EDJ-MED-159244ea-1
0.538
MAT-POS-983b399a-1
0.538
ALP-POS-477dc5b7-4
0.538
LUO-POS-e1dab717-19
0.536
JAG-UCB-f37eaa14-4
0.535
MAT-POS-38eb6498-6
0.534
EDJ-MED-7d88f880-1
0.534
JAG-UCB-f37eaa14-3
0.533
EDJ-MED-7587a9ee-3
0.532
EDG-MED-b1ef7fe3-2
0.530
EDJ-MED-b6c6ee2b-6
0.530
DAR-DIA-6be260fc-1
0.528
JAG-UCB-f37eaa14-2
0.528
EDJ-MED-8bb691af-4
0.527
LUO-POS-868e8996-12
0.527