Molecular Properties | |
SMILES: | O=C(NC[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)[C@]12CCO[C@H]1CCOC2 |
MW: | 521.17 |
Fraction sp3: | 0.39 |
HBA: | 6 |
HBD: | 2 |
Rotatable Bonds: | 5 |
TPSA: | 98.78 |
cLogP: | 3.86 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Long aliphatic chain
MAT-POS-e6dd326d-12
0.688
MAT-POS-e6dd326d-9
0.685
EDJ-MED-40433386-10
0.685
DAR-DIA-ecdbc7dd-16
0.685
EDJ-MED-40433386-8
0.681
MAT-POS-e6dd326d-8
0.673
EDJ-MED-40433386-4
0.673
MAT-POS-e6dd326d-6
0.667
EDJ-MED-4c7486ba-1
0.664
EDJ-MED-4c7486ba-4
0.664
EDG-MED-70ae9412-2
0.664
MAT-POS-e6dd326d-2
0.664
MAT-POS-45b13633-2
0.664
EDJ-MED-40433386-3
0.661
MAT-POS-3b97339c-1
0.661
EDJ-MED-4c7486ba-12
0.661
EDJ-MED-40433386-7
0.661
EDJ-MED-4c7486ba-9
0.661
EDJ-MED-f893e2a1-9
0.658
KAD-UNI-8a629cb0-41
0.655
ALP-UNI-0676e700-19
0.655
EDJ-MED-40433386-5
0.655
MAT-POS-e6dd326d-7
0.649
EDJ-MED-f893e2a1-8
0.640
MAT-POS-e6dd326d-4
0.640
ALP-UNI-0676e700-2
0.634
EDJ-MED-424a8a89-2
0.634
MAT-POS-e6dd326d-5
0.632
MAT-POS-e6dd326d-11
0.628
EDJ-MED-424a8a89-1
0.626
EDJ-MED-15e90dfc-3
0.626
ALP-UNI-0676e700-24
0.626
EDJ-MED-15e90dfc-2
0.624
MAT-POS-e6dd326d-14
0.622
EDJ-MED-f893e2a1-2
0.622
EDJ-MED-15e90dfc-7
0.621
EDJ-MED-4c7486ba-6
0.620
EDJ-MED-4c7486ba-3
0.620
ALP-UNI-0676e700-16
0.618
EDJ-MED-15e90dfc-5
0.615
ALP-UNI-0676e700-11
0.615
EDG-MED-971238d3-2
0.615
MAT-POS-9db1e783-2
0.615
ALP-POS-477dc5b7-3
0.614
ALP-UNI-0676e700-7
0.613
EDG-MED-971238d3-3
0.613
RAL-THA-58fba2bc-3
0.613
MAT-POS-e6dd326d-10
0.612
MAT-POS-e6dd326d-13
0.612
EDJ-MED-15e90dfc-6
0.612
ALP-UNI-0676e700-3
0.610
EDG-MED-971238d3-5
0.609
MAT-POS-e6dd326d-1
0.609
MAT-POS-2bb0cf2b-1
0.609
MAT-POS-45b13633-1
0.609
EDJ-MED-15e90dfc-4
0.608
DAR-DIA-ecdbc7dd-13
0.607
EDJ-MED-f893e2a1-3
0.607
EDJ-MED-4c7486ba-5
0.607
EDG-MED-70ae9412-1
0.607
EDJ-MED-4c7486ba-2
0.607
ALP-UNI-0676e700-29
0.605
ALP-UNI-0676e700-30
0.603
RAL-THA-e002e396-2
0.602
MAT-POS-932d1078-1
0.602
EDJ-MED-40433386-1
0.602
EDJ-MED-4c7486ba-10
0.602
EDJ-MED-4c7486ba-7
0.602
ALP-UNI-0676e700-13
0.600
ALP-UNI-0676e700-21
0.600
EDJ-MED-f893e2a1-6
0.598
EDG-MED-971238d3-9
0.598
EDG-MED-971238d3-6
0.598
JAG-UCB-706446eb-3
0.598
EDG-MED-971238d3-10
0.598
MAT-POS-45b13633-4
0.598
RAL-THA-58fba2bc-1
0.598
EDJ-MED-8c98ee63-1
0.597
DAR-DIA-ecdbc7dd-4
0.596
ALP-UNI-0676e700-15
0.595
EDJ-MED-15e90dfc-1
0.595
EDJ-MED-f893e2a1-1
0.595
EDJ-MED-40433386-9
0.594
MAT-POS-45b13633-3
0.593
MAT-POS-e6dd326d-3
0.593
EDJ-MED-28ec730d-2
0.591
ALP-UNI-0676e700-10
0.591
DAR-DIA-ecdbc7dd-5
0.590
ALP-UNI-0676e700-9
0.589
RAL-THA-e002e396-11
0.588
RAL-THA-e002e396-1
0.588
EDJ-MED-4c7486ba-8
0.587
EDJ-MED-4c7486ba-11
0.587
EDJ-MED-40433386-2
0.587
MAT-POS-3b97339c-3
0.587
EDJ-MED-f893e2a1-10
0.587
EDJ-MED-f893e2a1-4
0.587
DAR-DIA-ecdbc7dd-3
0.586
RAL-THA-e002e396-5
0.586
ALP-UNI-0676e700-22
0.586