Molecular Properties | |
SMILES: | O=C1c2ccc(Cl)cc2C2(CCCN(c3cncc4ccccc34)C2=O)CN1Cc1nnco1 |
MW: | 473.13 |
Fraction sp3: | 0.24 |
HBA: | 6 |
HBD: | 0 |
Rotatable Bonds: | 3 |
TPSA: | 92.43 |
cLogP: | 3.99 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
PET-UNK-aa57768f-10
1.000
PET-UNK-aa57768f-7
0.856
PET-UNK-aa57768f-1
0.856
PET-UNK-aa57768f-11
0.735
PET-UNK-aa57768f-5
0.735
PET-UNK-aa57768f-6
0.718
PET-UNK-aa57768f-12
0.718
PET-UNK-14142a25-2
0.705
PET-UNK-14142a25-11
0.705
12_-111-3e02a1cd-1
0.655
PET-UNK-77d5678a-5
0.655
PET-UNK-77d5678a-2
0.655
PET-UNK-6af7266d-1
0.642
PET-UNK-37c7074c-2
0.642
PET-UNK-37c7074c-4
0.642
PET-UNK-6af7266d-3
0.642
PET-UNK-37c7074c-1
0.627
PET-UNK-37c7074c-3
0.627
EDJ-MED-0d144977-2
0.622
PET-UNK-aa57768f-8
0.617
PET-UNK-aa57768f-2
0.617
PET-UNK-14142a25-3
0.614
PET-UNK-14142a25-12
0.614
LUO-POS-e1dab717-14
0.614
EDJ-MED-0d144977-3
0.611
EDJ-MED-cc48ee33-7
0.611
EDJ-MED-0d144977-1
0.611
PET-UNK-aa57768f-9
0.602
PET-UNK-aa57768f-3
0.602
JOH-MSK-4bb3d434-1
0.595
EDJ-MED-0d144977-5
0.591
EDJ-MED-0d144977-4
0.591
PET-UNK-14142a25-1
0.591
PET-UNK-14142a25-10
0.591
EDJ-MED-8bb691af-8
0.591
LUO-POS-9931618f-1
0.591
MIK-ENA-37e0b697-1
0.591
MIK-ENA-794411b8-1
0.591
LUO-POS-9931618f-2
0.591
EDJ-MED-33064c06-14
0.573
EDJ-MED-33064c06-8
0.569
ALP-POS-c3a90b22-5
0.565
EDJ-MED-33064c06-2
0.560
EDJ-MED-33064c06-18
0.560
PET-UNK-7e9559de-5
0.559
PET-UNK-7e9559de-2
0.559
EDJ-MED-4cb9dd84-1
0.556
EDJ-MED-40e596c8-5
0.556
ALP-POS-c3a90b22-11
0.555
EDJ-MED-40e596c8-4
0.555
MAT-POS-e20a5dfb-1
0.555
MAT-POS-e20a5dfb-2
0.555
ALP-POS-477dc5b7-5
0.555
ALP-POS-e0fe77e5-7
0.555
EDJ-MED-3af0740c-1
0.551
EDJ-MED-33064c06-1
0.551
EDJ-MED-33064c06-15
0.551
EDJ-MED-33064c06-9
0.550
ALP-POS-c3a90b22-12
0.550
EDJ-MED-33064c06-5
0.546
EDJ-MED-33064c06-12
0.546
ALP-POS-c3a90b22-8
0.546
EDJ-MED-7587a9ee-2
0.545
EDJ-MED-33064c06-3
0.542
EDJ-MED-33064c06-10
0.542
VLA-UNK-c65c1026-1
0.541
ALP-POS-133e7cd9-1
0.539
ALP-POS-c3a90b22-1
0.538
EDJ-MED-98c0a822-3
0.538
EDJ-MED-33064c06-4
0.537
EDJ-MED-33064c06-17
0.537
DAR-DIA-6be260fc-6
0.536
LUO-POS-e1dab717-2
0.534
EDJ-MED-976a33d5-1
0.534
MAT-POS-e48723dc-1
0.534
MAT-POS-e48723dc-2
0.534
MAT-POS-576f7758-2
0.534
EDJ-MED-98c0a822-4
0.529
EDJ-MED-cc48ee33-2
0.529
ALP-POS-c3a90b22-3
0.529
EDJ-MED-33064c06-13
0.529
EDJ-MED-33064c06-6
0.528
ALP-POS-e0fe77e5-13
0.527
EDJ-MED-9f4ac58c-2
0.525
EDJ-MED-9f4ac58c-6
0.521
EDJ-MED-59d5ca70-1
0.516
EDJ-MED-33064c06-11
0.512
ALP-POS-c3a90b22-9
0.512
LUO-POS-e1dab717-13
0.508
ALP-POS-133e7cd9-2
0.492
PET-UNK-7e9559de-4
0.492
MAT-POS-96396902-1
0.492
PET-UNK-7e9559de-1
0.492
PET-UNK-6af7266d-2
0.488
PET-UNK-6af7266d-4
0.488
JAG-UCB-f37eaa14-3
0.486
EDJ-MED-fed7ac0b-1
0.484
PET-UNK-626a1084-3
0.483
PET-UNK-626a1084-1
0.483
MAT-POS-a9372f04-1
0.482