Molecular Properties | |
SMILES: | Cc1cc(NC(=O)C(=O)NC[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)no1 |
MW: | 519.13 |
Fraction sp3: | 0.19 |
HBA: | 7 |
HBD: | 3 |
Rotatable Bonds: | 5 |
TPSA: | 135.45 |
cLogP: | 3.6 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
alpha_dicarbonyl
diketo group
α-Diketones
Filter41_12_dicarbonyl
1,2-dicarbonyl not in ring
Long aliphatic chain
Oxalyl
MAT-POS-e6dd326d-9
0.728
MAT-POS-e6dd326d-12
0.714
MAT-POS-e6dd326d-6
0.708
MAT-POS-45b13633-2
0.706
MAT-POS-e6dd326d-2
0.706
MAT-POS-e6dd326d-7
0.704
MAT-POS-e6dd326d-8
0.698
DAR-DIA-ecdbc7dd-16
0.694
EDG-MED-70ae9412-2
0.688
EDJ-MED-4c7486ba-1
0.688
EDJ-MED-4c7486ba-4
0.688
MAT-POS-e6dd326d-4
0.679
EDJ-MED-f893e2a1-8
0.679
EDJ-MED-40433386-10
0.679
EDJ-MED-424a8a89-2
0.673
EDJ-MED-40433386-4
0.667
EDJ-MED-15e90dfc-3
0.664
EDJ-MED-424a8a89-1
0.664
EDJ-MED-f893e2a1-3
0.658
EDJ-MED-40433386-3
0.655
EDJ-MED-4c7486ba-9
0.655
EDJ-MED-40433386-7
0.655
EDJ-MED-4c7486ba-12
0.655
MAT-POS-3b97339c-1
0.655
MAT-POS-e6dd326d-5
0.655
EDJ-MED-15e90dfc-5
0.652
MAT-POS-e6dd326d-11
0.651
EDG-MED-971238d3-3
0.651
RAL-THA-58fba2bc-3
0.651
EDJ-MED-40433386-5
0.649
MAT-POS-e6dd326d-10
0.649
MAT-POS-e6dd326d-13
0.649
EDJ-MED-40433386-8
0.647
ALP-UNI-0676e700-4
0.645
MAT-POS-e6dd326d-14
0.643
EDJ-MED-15e90dfc-7
0.643
EDJ-MED-28ec730d-2
0.642
ALP-UNI-0676e700-1
0.640
RAL-THA-e002e396-2
0.639
ALP-UNI-0676e700-29
0.639
EDG-MED-971238d3-2
0.638
MAT-POS-9db1e783-2
0.638
EDG-MED-971238d3-6
0.636
EDG-MED-971238d3-9
0.636
JAG-UCB-706446eb-3
0.636
JAG-UCB-706446eb-4
0.634
ALP-UNI-0676e700-13
0.633
EDJ-MED-f893e2a1-6
0.632
MAT-POS-2bb0cf2b-1
0.632
EDG-MED-971238d3-5
0.632
MAT-POS-e6dd326d-1
0.632
MAT-POS-45b13633-1
0.632
EDJ-MED-15e90dfc-2
0.632
EDJ-MED-8c98ee63-1
0.632
MAT-POS-e6dd326d-3
0.630
MAT-POS-45b13633-3
0.630
EDJ-MED-15e90dfc-1
0.629
EDJ-MED-f893e2a1-1
0.629
EDJ-MED-15e90dfc-4
0.629
ALP-UNI-0676e700-28
0.628
EDJ-MED-4c7486ba-2
0.627
EDJ-MED-4c7486ba-6
0.627
EDG-MED-70ae9412-1
0.627
EDJ-MED-4c7486ba-3
0.627
EDJ-MED-4c7486ba-5
0.627
ALP-UNI-0676e700-16
0.625
RAL-THA-e002e396-11
0.624
RAL-THA-e002e396-1
0.624
EDJ-MED-f893e2a1-9
0.623
ALP-UNI-0676e700-19
0.622
ALP-UNI-0676e700-11
0.622
KAD-UNI-8a629cb0-41
0.622
RAL-THA-e002e396-5
0.622
ALP-POS-477dc5b7-3
0.622
EDJ-MED-f893e2a1-10
0.621
EDG-MED-971238d3-10
0.620
MAT-POS-45b13633-4
0.620
RAL-THA-58fba2bc-1
0.620
EDJ-MED-4c7486ba-8
0.620
ALP-UNI-0676e700-21
0.620
MAT-POS-3b97339c-3
0.620
ALP-UNI-0676e700-7
0.620
EDJ-MED-40433386-2
0.620
EDJ-MED-4c7486ba-11
0.620
JAG-UCB-706446eb-2
0.619
DAR-DIA-6a508060-13
0.619
EDJ-MED-8c98ee63-2
0.619
MAT-POS-f9802937-6
0.618
EDG-MED-971238d3-7
0.618
DAR-DIA-ecdbc7dd-4
0.618
EDG-MED-971238d3-8
0.618
MAT-POS-5d65ec79-2
0.618
MAT-POS-f9802937-5
0.618
ALP-UNI-0676e700-12
0.618
EDJ-MED-f893e2a1-2
0.615
ALP-UNI-0676e700-8
0.615
ALP-UNI-0676e700-2
0.615
DAR-DIA-ecdbc7dd-13
0.615
MAT-POS-5d65ec79-1
0.613
MAT-POS-f9802937-3
0.613