Molecular Properties | |
SMILES: | O=C(NC[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)c1cc2nccn2c(=O)[nH]1 |
MW: | 528.13 |
Fraction sp3: | 0.15 |
HBA: | 7 |
HBD: | 3 |
Rotatable Bonds: | 5 |
TPSA: | 130.48 |
cLogP: | 3.31 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
ALP-UNI-0676e700-27
0.738
MAT-POS-e6dd326d-9
0.655
MAT-POS-e6dd326d-6
0.652
ALP-UNI-0676e700-26
0.651
ALP-UNI-0676e700-22
0.651
KAD-UNI-8a629cb0-45
0.651
MAT-POS-e6dd326d-12
0.643
MAT-POS-e6dd326d-8
0.643
EDJ-MED-40433386-10
0.641
DAR-DIA-ecdbc7dd-16
0.641
ALP-UNI-0676e700-6
0.638
ALP-UNI-0676e700-15
0.635
ALP-UNI-0676e700-28
0.635
MAT-POS-45b13633-2
0.634
MAT-POS-e6dd326d-2
0.634
ALP-UNI-0676e700-17
0.633
ALP-UNI-0676e700-29
0.632
ALP-UNI-0676e700-10
0.630
EDJ-MED-40433386-2
0.627
EDJ-MED-4c7486ba-11
0.627
MAT-POS-3b97339c-3
0.627
EDJ-MED-4c7486ba-8
0.627
ALP-UNI-0676e700-13
0.627
MAT-POS-e6dd326d-14
0.623
EDJ-MED-4c7486ba-1
0.622
EDG-MED-70ae9412-2
0.622
EDJ-MED-4c7486ba-4
0.622
MAT-POS-e6dd326d-7
0.622
EDJ-MED-40433386-4
0.617
ALP-UNI-0676e700-11
0.616
ALP-UNI-0676e700-9
0.615
ALP-UNI-0676e700-21
0.614
EDJ-MED-f893e2a1-8
0.612
MAT-POS-e6dd326d-4
0.612
EDJ-MED-15e90dfc-2
0.612
ALP-UNI-0676e700-1
0.609
EDJ-MED-4c7486ba-2
0.608
EDJ-MED-4c7486ba-3
0.608
EDJ-MED-4c7486ba-5
0.608
EDG-MED-70ae9412-1
0.608
EDJ-MED-4c7486ba-6
0.608
EDJ-MED-424a8a89-2
0.607
MAT-POS-3b97339c-1
0.607
EDJ-MED-4c7486ba-9
0.607
EDJ-MED-40433386-3
0.607
EDJ-MED-4c7486ba-12
0.607
EDJ-MED-40433386-7
0.607
EDJ-MED-15e90dfc-5
0.603
ALP-UNI-0676e700-20
0.603
MAT-POS-e6dd326d-11
0.602
EDJ-MED-40433386-5
0.602
EDJ-MED-40433386-8
0.600
EDJ-MED-424a8a89-1
0.600
EDJ-MED-15e90dfc-3
0.600
ALP-UNI-0676e700-8
0.597
MAT-POS-2bb0cf2b-1
0.596
MAT-POS-45b13633-1
0.596
MAT-POS-e6dd326d-1
0.596
EDG-MED-971238d3-5
0.596
MAT-POS-e6dd326d-5
0.592
ALP-UNI-0676e700-5
0.591
ALP-UNI-0676e700-14
0.590
ALP-UNI-0676e700-24
0.589
ALP-UNI-0676e700-7
0.589
ALP-UNI-0676e700-18
0.588
ALP-UNI-0676e700-12
0.588
EDG-MED-971238d3-2
0.588
MAT-POS-9db1e783-2
0.588
EDJ-MED-f893e2a1-6
0.587
KAD-UNI-cb0f2bbc-22
0.587
MAT-POS-61f37a1a-3
0.587
EDJ-MED-8c98ee63-2
0.587
MAT-POS-e6dd326d-10
0.587
MAT-POS-e6dd326d-13
0.587
RAL-THA-58fba2bc-3
0.586
EDG-MED-971238d3-3
0.586
EDJ-MED-8c98ee63-1
0.585
RAL-THA-e002e396-6
0.585
EDJ-MED-15e90dfc-1
0.584
EDJ-MED-15e90dfc-4
0.584
EDJ-MED-f893e2a1-1
0.584
EDJ-MED-40433386-9
0.583
ALP-UNI-0676e700-23
0.582
EDJ-MED-15e90dfc-7
0.582
EDJ-MED-f893e2a1-3
0.582
DAR-DIA-ecdbc7dd-13
0.581
MAT-POS-45b13633-3
0.581
MAT-POS-e6dd326d-3
0.581
ALP-UNI-0676e700-30
0.580
EDJ-MED-28ec730d-2
0.580
ALP-UNI-0676e700-19
0.578
KAD-UNI-8a629cb0-41
0.578
EDJ-MED-f893e2a1-9
0.577
RAL-THA-e002e396-1
0.576
RAL-THA-e002e396-2
0.576
EDJ-MED-f893e2a1-10
0.576
EDJ-MED-f893e2a1-7
0.575
EDJ-MED-15e90dfc-6
0.575
ALP-UNI-0676e700-3
0.574
KAD-UNI-cb0f2bbc-13
0.574