Molecular Properties | |
SMILES: | O=C(NC[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)c1ccc(-c2nn[nH]n2)nc1 |
MW: | 540.14 |
Fraction sp3: | 0.15 |
HBA: | 8 |
HBD: | 3 |
Rotatable Bonds: | 6 |
TPSA: | 147.67 |
cLogP: | 3.55 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
ALP-UNI-0676e700-6
0.752
ALP-UNI-0676e700-29
0.748
ALP-UNI-0676e700-13
0.741
ALP-UNI-0676e700-21
0.712
ALP-UNI-0676e700-11
0.701
ALP-UNI-0676e700-15
0.692
ALP-UNI-0676e700-10
0.686
MAT-POS-e6dd326d-9
0.673
ALP-UNI-0676e700-5
0.669
ALP-UNI-0676e700-9
0.669
MAT-POS-e6dd326d-12
0.661
MAT-POS-e6dd326d-8
0.661
EDJ-MED-40433386-10
0.658
MAT-POS-e6dd326d-6
0.655
MAT-POS-e6dd326d-2
0.651
MAT-POS-45b13633-2
0.651
EDJ-MED-40433386-5
0.644
DAR-DIA-ecdbc7dd-16
0.643
ALP-UNI-0676e700-20
0.643
ALP-UNI-0676e700-14
0.641
KAD-UNI-8a629cb0-45
0.640
ALP-UNI-0676e700-22
0.640
MAT-POS-e6dd326d-7
0.638
EDJ-MED-4c7486ba-4
0.638
EDG-MED-70ae9412-2
0.638
EDJ-MED-4c7486ba-1
0.638
EDJ-MED-424a8a89-2
0.637
ALP-UNI-0676e700-25
0.633
EDJ-MED-15e90dfc-5
0.632
EDJ-MED-40433386-4
0.632
EDJ-MED-40433386-2
0.629
EDJ-MED-4c7486ba-11
0.629
MAT-POS-3b97339c-3
0.629
EDJ-MED-4c7486ba-8
0.629
EDJ-MED-f893e2a1-8
0.628
MAT-POS-e6dd326d-4
0.628
ALP-UNI-0676e700-26
0.627
EDJ-MED-4c7486ba-6
0.623
EDJ-MED-4c7486ba-3
0.623
EDJ-MED-4c7486ba-9
0.622
EDJ-MED-4c7486ba-12
0.622
MAT-POS-3b97339c-1
0.622
EDJ-MED-40433386-3
0.622
EDJ-MED-40433386-7
0.622
MAT-POS-e6dd326d-11
0.617
EDJ-MED-15e90dfc-3
0.615
EDJ-MED-424a8a89-1
0.615
EDJ-MED-15e90dfc-2
0.613
EDG-MED-971238d3-5
0.613
MAT-POS-e6dd326d-1
0.613
MAT-POS-45b13633-1
0.613
MAT-POS-2bb0cf2b-1
0.613
EDJ-MED-15e90dfc-4
0.612
EDJ-MED-15e90dfc-1
0.612
EDJ-MED-f893e2a1-1
0.612
ALP-UNI-0676e700-8
0.611
ALP-UNI-0676e700-28
0.611
MAT-POS-45b13633-3
0.611
MAT-POS-e6dd326d-3
0.611
EDJ-MED-4c7486ba-2
0.610
EDJ-MED-4c7486ba-5
0.610
EDG-MED-70ae9412-1
0.610
ALP-UNI-0676e700-27
0.608
ALP-UNI-0676e700-23
0.608
MAT-POS-e6dd326d-5
0.607
EDG-MED-971238d3-2
0.604
MAT-POS-9db1e783-2
0.604
RAL-THA-58fba2bc-3
0.602
EDG-MED-971238d3-3
0.602
RAL-THA-58fba2bc-1
0.602
EDG-MED-971238d3-6
0.602
EDG-MED-971238d3-10
0.602
MAT-POS-45b13633-4
0.602
MAT-POS-e6dd326d-10
0.602
MAT-POS-e6dd326d-13
0.602
EDJ-MED-40433386-8
0.602
EDJ-MED-f893e2a1-6
0.602
MAT-POS-a3f7f96a-9
0.600
EDJ-MED-8c98ee63-1
0.600
KAD-UNI-cb0f2bbc-9
0.600
ALP-UNI-0676e700-1
0.598
ALP-UNI-0676e700-2
0.598
EDJ-MED-f893e2a1-2
0.598
MAT-POS-e6dd326d-14
0.598
EDJ-MED-15e90dfc-7
0.597
EDJ-MED-f893e2a1-3
0.597
ALP-UNI-0676e700-16
0.595
EDJ-MED-28ec730d-2
0.595
ALP-UNI-0676e700-30
0.594
ALP-UNI-0676e700-19
0.592
KAD-UNI-8a629cb0-41
0.592
EDJ-MED-f893e2a1-9
0.592
RAL-THA-e002e396-11
0.591
RAL-THA-e002e396-2
0.591
ALP-UNI-0676e700-24
0.591
ALP-UNI-0676e700-7
0.591
ALP-UNI-0676e700-12
0.589
MAT-POS-24589f88-12
0.589
EDJ-MED-f893e2a1-7
0.589
KAD-UNI-b13decd3-3
0.589