Molecular Properties | |
SMILES: | O=C(NCC[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)[C@H]1C[C@]12C[C@H](O)C2 |
MW: | 505.18 |
Fraction sp3: | 0.39 |
HBA: | 5 |
HBD: | 3 |
Rotatable Bonds: | 6 |
TPSA: | 100.55 |
cLogP: | 4.21 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Long aliphatic chain
KAD-UNI-8a629cb0-24
0.764
KAD-UNI-8a629cb0-32
0.723
EDG-MED-971238d3-3
0.713
EDG-MED-971238d3-9
0.713
JAG-UCB-706446eb-3
0.713
EDG-MED-971238d3-6
0.713
RAL-THA-58fba2bc-3
0.713
KAD-UNI-8a629cb0-34
0.704
ALP-POS-477dc5b7-3
0.695
EDG-MED-971238d3-7
0.692
EDG-MED-971238d3-8
0.692
DAR-DIA-6a508060-13
0.692
EDJ-MED-28ec730d-2
0.686
KAD-UNI-8a629cb0-12
0.683
JAG-UCB-706446eb-2
0.676
KAD-UNI-8a629cb0-47
0.667
EDJ-MED-28ec730d-1
0.667
KAD-UNI-8a629cb0-3
0.667
EDJ-MED-d203f206-7
0.664
JAG-UCB-706446eb-4
0.661
KAD-UNI-8a629cb0-11
0.658
KAD-UNI-8a629cb0-4
0.658
JAG-UCB-706446eb-1
0.658
VLA-UCB-05e51b3f-13
0.652
DAR-DIA-6a508060-9
0.652
VLA-UCB-50c39ae8-10
0.652
MAT-POS-9db1e783-2
0.650
EDG-MED-971238d3-2
0.650
MAT-POS-e6dd326d-8
0.648
KAD-UNI-8a629cb0-14
0.647
EDG-MED-971238d3-5
0.644
MAT-POS-45b13633-1
0.644
MAT-POS-2bb0cf2b-1
0.644
MAT-POS-e6dd326d-1
0.644
KAD-UNI-8a629cb0-28
0.642
KAD-UNI-8a629cb0-18
0.639
MAT-POS-e6dd326d-2
0.638
MAT-POS-45b13633-2
0.638
KAD-UNI-8a629cb0-19
0.636
RAL-THA-e002e396-11
0.636
EDG-MED-971238d3-10
0.632
MAT-POS-45b13633-4
0.632
RAL-THA-58fba2bc-1
0.632
DAR-DIA-ecdbc7dd-16
0.631
MAT-POS-f9802937-6
0.630
MAT-POS-5d65ec79-2
0.630
MAT-POS-f9802937-5
0.630
MAT-POS-e6dd326d-9
0.630
MAT-POS-e6dd326d-3
0.626
DAR-DIA-ecdbc7dd-13
0.626
MAT-POS-45b13633-3
0.626
KAD-UNI-8a629cb0-26
0.626
KAD-UNI-8a629cb0-39
0.626
EDJ-MED-424a8a89-2
0.624
KAD-UNI-8a629cb0-22
0.621
VLA-UCB-34f3ed0c-10
0.621
RAL-THA-e002e396-1
0.620
RAL-THA-e002e396-2
0.620
RAL-THA-e002e396-5
0.618
MAT-POS-e6dd326d-12
0.618
MAT-POS-e6dd326d-4
0.615
DAR-DIA-ecdbc7dd-4
0.615
RAL-THA-e002e396-6
0.615
EDJ-MED-f893e2a1-8
0.615
MAT-POS-e6dd326d-6
0.613
RAL-THA-e002e396-7
0.613
EDG-MED-70ae9412-2
0.611
EDJ-MED-4c7486ba-1
0.611
EDJ-MED-4c7486ba-4
0.611
KAD-UNI-8a629cb0-27
0.610
MAT-POS-5d65ec79-1
0.609
MAT-POS-f9802937-3
0.609
MAT-POS-f9802937-4
0.609
MAT-POS-45b13633-5
0.609
MAT-POS-e6dd326d-5
0.607
MAT-POS-e6dd326d-11
0.604
DAR-DIA-ecdbc7dd-3
0.604
RAL-THA-e002e396-12
0.604
EDJ-MED-40433386-10
0.602
MAT-POS-e6dd326d-10
0.602
KAD-UNI-8a629cb0-36
0.598
KAD-UNI-8a629cb0-48
0.598
KAD-UNI-8a629cb0-29
0.597
DAR-DIA-ecdbc7dd-18
0.596
MAT-POS-e6dd326d-7
0.596
KAD-UNI-8a629cb0-16
0.595
EDG-MED-ba1ac7b9-2
0.593
EDJ-MED-d203f206-34
0.593
DAR-DIA-ecdbc7dd-11
0.593
DAR-DIA-ecdbc7dd-5
0.593
RAL-THA-e002e396-8
0.593
RAL-THA-e002e396-13
0.593
EDJ-MED-40433386-4
0.591
EDJ-MED-f893e2a1-9
0.591
ALP-UNI-0676e700-24
0.590
EDJ-MED-40433386-5
0.590
EDJ-MED-d203f206-20
0.590
KAD-UNI-8a629cb0-38
0.589
CHO-MSK-a31cca77-3
0.588
EDJ-MED-d203f206-18
0.588