Molecular Properties | |
SMILES: | O=C(NC[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)c1cnc2cc[nH]n2c1=O |
MW: | 528.13 |
Fraction sp3: | 0.15 |
HBA: | 7 |
HBD: | 3 |
Rotatable Bonds: | 5 |
TPSA: | 130.48 |
cLogP: | 3.31 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
KAD-UNI-8a629cb0-45
1.000
ALP-UNI-0676e700-1
0.765
ALP-UNI-0676e700-28
0.697
ALP-UNI-0676e700-26
0.686
MAT-POS-e6dd326d-9
0.679
EDJ-MED-4c7486ba-8
0.675
MAT-POS-3b97339c-3
0.675
EDJ-MED-40433386-2
0.675
EDJ-MED-4c7486ba-11
0.675
ALP-UNI-0676e700-15
0.669
MAT-POS-e6dd326d-8
0.667
MAT-POS-e6dd326d-12
0.667
ALP-UNI-0676e700-29
0.667
ALP-UNI-0676e700-11
0.664
DAR-DIA-ecdbc7dd-16
0.664
MAT-POS-e6dd326d-6
0.661
MAT-POS-45b13633-2
0.657
MAT-POS-e6dd326d-2
0.657
ALP-UNI-0676e700-25
0.651
ALP-UNI-0676e700-10
0.650
EDJ-MED-40433386-10
0.649
ALP-UNI-0676e700-13
0.648
EDJ-MED-15e90dfc-2
0.647
EDJ-MED-4c7486ba-4
0.643
MAT-POS-e6dd326d-7
0.643
EDG-MED-70ae9412-2
0.643
EDJ-MED-4c7486ba-1
0.643
ALP-UNI-0676e700-17
0.640
EDJ-MED-40433386-4
0.638
ALP-UNI-0676e700-20
0.635
ALP-UNI-0676e700-9
0.635
ALP-UNI-0676e700-21
0.634
MAT-POS-e6dd326d-4
0.634
EDJ-MED-f893e2a1-8
0.634
ALP-UNI-0676e700-14
0.633
ALP-UNI-0676e700-6
0.632
EDJ-MED-424a8a89-2
0.628
EDJ-MED-4c7486ba-6
0.628
EDJ-MED-4c7486ba-3
0.628
EDJ-MED-4c7486ba-9
0.627
EDJ-MED-40433386-3
0.627
MAT-POS-3b97339c-1
0.627
EDJ-MED-4c7486ba-12
0.627
EDJ-MED-40433386-7
0.627
ALP-UNI-0676e700-27
0.625
EDJ-MED-15e90dfc-5
0.624
MAT-POS-e6dd326d-11
0.623
ALP-UNI-0676e700-5
0.622
EDJ-MED-40433386-5
0.622
ALP-UNI-0676e700-24
0.621
EDJ-MED-424a8a89-1
0.621
EDJ-MED-15e90dfc-3
0.621
EDJ-MED-40433386-8
0.620
EDJ-MED-f893e2a1-6
0.620
MAT-POS-e6dd326d-14
0.617
DAR-DIA-ecdbc7dd-13
0.616
EDG-MED-70ae9412-1
0.615
EDJ-MED-4c7486ba-2
0.615
EDJ-MED-4c7486ba-5
0.615
MAT-POS-e6dd326d-5
0.612
EDJ-MED-f893e2a1-9
0.610
EDG-MED-971238d3-2
0.609
MAT-POS-9db1e783-2
0.609
EDG-MED-971238d3-3
0.607
RAL-THA-58fba2bc-3
0.607
MAT-POS-e6dd326d-10
0.607
MAT-POS-e6dd326d-13
0.607
ALP-UNI-0676e700-12
0.606
DAR-DIA-ecdbc7dd-4
0.605
EDJ-MED-8c98ee63-1
0.605
ALP-UNI-0676e700-3
0.605
MAT-POS-2bb0cf2b-1
0.604
MAT-POS-e6dd326d-1
0.604
MAT-POS-45b13633-1
0.604
EDG-MED-971238d3-5
0.604
EDJ-MED-15e90dfc-1
0.603
EDJ-MED-15e90dfc-4
0.603
EDJ-MED-f893e2a1-1
0.603
ALP-UNI-0676e700-8
0.603
MAT-POS-45b13633-3
0.602
MAT-POS-e6dd326d-3
0.602
EDJ-MED-15e90dfc-7
0.602
EDJ-MED-f893e2a1-3
0.602
EDJ-MED-40433386-9
0.602
EDJ-MED-28ec730d-2
0.600
ALP-UNI-0676e700-16
0.600
ALP-UNI-0676e700-23
0.600
ALP-UNI-0676e700-19
0.597
KAD-UNI-8a629cb0-41
0.597
ALP-UNI-0676e700-7
0.595
DAR-DIA-ecdbc7dd-3
0.595
KAD-UNI-cb0f2bbc-2
0.594
EDJ-MED-f893e2a1-7
0.593
KAD-UNI-cb0f2bbc-22
0.593
MAT-POS-61f37a1a-3
0.593
EDJ-MED-15e90dfc-6
0.593
EDJ-MED-8c98ee63-2
0.593
EDG-MED-971238d3-9
0.593
JAG-UCB-706446eb-3
0.593
RAL-THA-58fba2bc-1
0.593