Molecular Properties | |
SMILES: | O=C(NC[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)[C@H]1CCc2ncnn2C1 |
MW: | 516.17 |
Fraction sp3: | 0.3 |
HBA: | 7 |
HBD: | 2 |
Rotatable Bonds: | 5 |
TPSA: | 111.03 |
cLogP: | 3.52 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Long aliphatic chain
DAR-DIA-ecdbc7dd-16
0.766
ALP-UNI-0676e700-16
0.689
ALP-UNI-0676e700-7
0.683
MAT-POS-e6dd326d-12
0.676
MAT-POS-e6dd326d-9
0.673
MAT-POS-e6dd326d-6
0.670
MAT-POS-e6dd326d-8
0.661
EDJ-MED-40433386-5
0.658
EDJ-MED-4c7486ba-4
0.652
EDG-MED-70ae9412-2
0.652
EDJ-MED-4c7486ba-1
0.652
MAT-POS-e6dd326d-2
0.651
MAT-POS-45b13633-2
0.651
EDJ-MED-40433386-10
0.643
ALP-UNI-0676e700-24
0.642
EDJ-MED-15e90dfc-6
0.642
MAT-POS-e6dd326d-7
0.638
ALP-UNI-0676e700-2
0.637
EDJ-MED-40433386-4
0.632
ALP-UNI-0676e700-30
0.632
EDJ-MED-f893e2a1-8
0.628
MAT-POS-e6dd326d-4
0.628
EDJ-MED-40433386-8
0.628
EDJ-MED-4c7486ba-5
0.623
EDJ-MED-4c7486ba-2
0.623
EDG-MED-70ae9412-1
0.623
EDJ-MED-424a8a89-2
0.623
EDJ-MED-4c7486ba-9
0.622
EDJ-MED-40433386-3
0.622
EDJ-MED-4c7486ba-12
0.622
MAT-POS-3b97339c-1
0.622
EDJ-MED-40433386-7
0.622
MAT-POS-e6dd326d-5
0.621
EDJ-MED-15e90dfc-5
0.619
EDJ-MED-f893e2a1-9
0.619
ALP-POS-477dc5b7-3
0.617
MAT-POS-e6dd326d-11
0.617
EDJ-MED-40433386-1
0.617
EDJ-MED-4c7486ba-7
0.617
EDJ-MED-4c7486ba-10
0.617
MAT-POS-932d1078-1
0.617
EDJ-MED-424a8a89-1
0.615
MAT-POS-e6dd326d-10
0.615
EDJ-MED-15e90dfc-3
0.615
ALP-UNI-0676e700-18
0.614
EDJ-MED-15e90dfc-2
0.613
EDJ-MED-8c98ee63-1
0.613
MAT-POS-e6dd326d-14
0.612
DAR-DIA-ecdbc7dd-13
0.611
EDJ-MED-4c7486ba-6
0.610
EDJ-MED-4c7486ba-3
0.610
RAL-THA-e002e396-11
0.605
KAD-UNI-8a629cb0-41
0.605
ALP-UNI-0676e700-19
0.605
MAT-POS-5f1400cf-1
0.605
KAD-UNI-cb0f2bbc-20
0.605
KAD-UNI-b13decd3-1
0.605
EDG-MED-971238d3-2
0.604
MAT-POS-9db1e783-2
0.604
DAR-DIA-ecdbc7dd-3
0.603
KAD-UNI-8a629cb0-12
0.603
RAL-THA-58fba2bc-1
0.602
EDG-MED-971238d3-3
0.602
RAL-THA-58fba2bc-3
0.602
MAT-POS-45b13633-4
0.602
EDG-MED-971238d3-10
0.602
MAT-POS-e6dd326d-13
0.602
EDG-MED-ba1ac7b9-1
0.602
EDJ-MED-f893e2a1-6
0.602
ALP-UNI-0676e700-22
0.602
KAD-UNI-8a629cb0-45
0.602
MAT-POS-5d65ec79-2
0.600
MAT-POS-f9802937-5
0.600
DAR-DIA-ecdbc7dd-4
0.600
EDJ-MED-fcba3f31-9
0.600
MAT-POS-f9802937-6
0.600
ALP-UNI-0676e700-8
0.598
ALP-UNI-0676e700-15
0.598
EDJ-MED-15e90dfc-4
0.598
MAT-POS-e6dd326d-1
0.598
EDG-MED-971238d3-5
0.598
MAT-POS-2bb0cf2b-1
0.598
MAT-POS-45b13633-1
0.598
EDJ-MED-15e90dfc-7
0.597
EDJ-MED-f893e2a1-3
0.597
ALP-UNI-0676e700-27
0.595
ALP-UNI-0676e700-29
0.595
EDJ-MED-28ec730d-2
0.595
MAT-POS-45b13633-5
0.595
EDJ-MED-40433386-6
0.594
EDJ-MED-d203f206-13
0.593
DAR-DIA-ecdbc7dd-11
0.593
ALP-UNI-0676e700-20
0.592
ALP-UNI-0676e700-11
0.592
ALP-UNI-0676e700-14
0.591
EDJ-MED-4c7486ba-8
0.591
EDJ-MED-40433386-2
0.591
EDJ-MED-4c7486ba-11
0.591
MAT-POS-3b97339c-3
0.591
KAD-UNI-cb0f2bbc-18
0.591