Molecular Properties | |
SMILES: | O=C(NCC[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)[C@@H]1[C@H]2CCOC[C@@H]21 |
MW: | 505.18 |
Fraction sp3: | 0.39 |
HBA: | 5 |
HBD: | 2 |
Rotatable Bonds: | 6 |
TPSA: | 89.55 |
cLogP: | 4.34 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Long aliphatic chain
KAD-UNI-8a629cb0-32
0.777
KAD-UNI-8a629cb0-35
0.704
KAD-UNI-8a629cb0-24
0.695
RAL-THA-58fba2bc-3
0.673
JAG-UCB-706446eb-3
0.673
EDG-MED-971238d3-9
0.673
EDG-MED-971238d3-3
0.673
EDG-MED-971238d3-6
0.673
ALP-POS-477dc5b7-3
0.673
EDJ-MED-28ec730d-2
0.664
DAR-DIA-6a508060-13
0.655
JAG-UCB-706446eb-2
0.655
EDG-MED-971238d3-8
0.655
EDG-MED-971238d3-7
0.655
JAG-UCB-706446eb-1
0.638
KAD-UNI-8a629cb0-12
0.638
DAR-DIA-6a508060-9
0.632
VLA-UCB-50c39ae8-10
0.632
VLA-UCB-05e51b3f-13
0.632
EDJ-MED-28ec730d-1
0.632
JAG-UCB-706446eb-4
0.626
KAD-UNI-8a629cb0-4
0.626
DAR-DIA-ecdbc7dd-13
0.622
KAD-UNI-8a629cb0-3
0.621
KAD-UNI-8a629cb0-47
0.621
KAD-UNI-8a629cb0-19
0.619
MAT-POS-e6dd326d-2
0.618
MAT-POS-45b13633-2
0.618
EDJ-MED-f893e2a1-9
0.615
MAT-POS-9db1e783-2
0.615
EDG-MED-971238d3-2
0.615
RAL-THA-58fba2bc-1
0.613
EDG-MED-971238d3-10
0.613
MAT-POS-45b13633-4
0.613
DAR-DIA-ecdbc7dd-16
0.612
MAT-POS-f9802937-6
0.611
MAT-POS-5d65ec79-2
0.611
MAT-POS-f9802937-5
0.611
MAT-POS-e6dd326d-1
0.609
MAT-POS-45b13633-1
0.609
EDG-MED-971238d3-5
0.609
MAT-POS-2bb0cf2b-1
0.609
KAD-UNI-8a629cb0-39
0.608
KAD-UNI-8a629cb0-22
0.605
RAL-THA-e002e396-11
0.602
KAD-UNI-8a629cb0-14
0.602
KAD-UNI-8a629cb0-11
0.602
MAT-POS-e6dd326d-8
0.600
KAD-UNI-8a629cb0-18
0.597
MAT-POS-e6dd326d-9
0.596
DAR-DIA-ecdbc7dd-4
0.596
KAD-UNI-8a629cb0-36
0.595
KAD-UNI-8a629cb0-26
0.595
DAR-DIA-ecdbc7dd-18
0.593
MAT-POS-45b13633-3
0.593
MAT-POS-e6dd326d-3
0.593
MAT-POS-f9802937-3
0.591
EDJ-MED-424a8a89-2
0.591
MAT-POS-5d65ec79-1
0.591
MAT-POS-45b13633-5
0.591
MAT-POS-f9802937-4
0.591
VLA-UCB-34f3ed0c-10
0.590
DAR-DIA-ecdbc7dd-5
0.590
JAG-UCB-706446eb-7
0.589
KAD-UNI-8a629cb0-28
0.588
RAL-THA-e002e396-1
0.588
RAL-THA-e002e396-2
0.588
EDJ-MED-fcba3f31-8
0.587
MAT-POS-e6dd326d-12
0.586
DAR-DIA-ecdbc7dd-3
0.586
RAL-THA-e002e396-5
0.586
KAD-UNI-8a629cb0-38
0.586
EDJ-MED-40433386-10
0.585
MAT-POS-e6dd326d-4
0.583
RAL-THA-e002e396-6
0.583
EDJ-MED-f893e2a1-8
0.583
ALP-POS-2da19ca7-2
0.581
EDG-MED-ba1ac7b9-33
0.581
KAD-UNI-8a629cb0-29
0.581
KAD-UNI-8a629cb0-44
0.581
ALP-POS-5bb456a5-7
0.581
ALP-POS-5bb456a5-8
0.581
MAT-POS-e6dd326d-6
0.581
RAL-THA-e002e396-7
0.581
KAD-UNI-8a629cb0-27
0.581
DAR-DIA-ecdbc7dd-2
0.580
EDG-MED-ba1ac7b9-2
0.577
MAT-POS-e6dd326d-5
0.576
RAL-THA-e002e396-13
0.576
DAR-DIA-ecdbc7dd-11
0.576
EDJ-MED-40433386-4
0.575
EDJ-MED-d203f206-38
0.575
EDG-MED-ba1ac7b9-3
0.574
EDJ-MED-40433386-5
0.574
MAT-POS-e6dd326d-11
0.573
RAL-THA-e002e396-12
0.573
KAD-UNI-cb0f2bbc-24
0.571
MAT-POS-e6dd326d-10
0.571
MAT-POS-61f37a1a-7
0.571
EDJ-MED-d203f206-41
0.571