Molecular Properties | |
SMILES: | O=C1CC(CCC(=O)[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)CN1 |
MW: | 477.15 |
Fraction sp3: | 0.31 |
HBA: | 5 |
HBD: | 2 |
Rotatable Bonds: | 6 |
TPSA: | 97.39 |
cLogP: | 4.03 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
beta-keto/anhydride
Ketones
aliphatic ketone not ring and not di-carbonyl
Ketone
Long aliphatic chain
Dye 11
oxy-amide
VLA-UCB-34f3ed0c-8
0.697
VLA-UCB-34f3ed0c-9
0.679
EDG-MED-971238d3-11
0.670
EDJ-MED-f893e2a1-6
0.621
VLA-UCB-34f3ed0c-3
0.586
EDJ-MED-6d9ff7d0-8
0.586
EDJ-MED-6d9ff7d0-7
0.571
MAT-POS-2905de8c-2
0.561
EDG-MED-90036822-86
0.556
MAT-POS-45b13633-2
0.555
MAT-POS-e6dd326d-2
0.555
RAL-THA-58fba2bc-3
0.550
EDG-MED-971238d3-3
0.550
EDG-MED-90036822-13
0.550
EDG-MED-90036822-15
0.548
EDG-MED-971238d3-4
0.546
MAT-POS-3b97339c-2
0.546
MAT-POS-2905de8c-1
0.546
EDG-MED-90036822-2
0.545
EDJ-MED-e4b030d8-13
0.542
EDG-MED-971238d3-1
0.542
MAT-POS-2905de8c-3
0.542
MAT-POS-9db1e783-1
0.542
MAT-POS-8e4737f4-1
0.542
DAR-DIA-6a508060-10
0.542
BEN-DND-a7517465-4
0.542
EDJ-MED-15e90dfc-6
0.541
EDG-MED-90036822-100
0.540
ALP-POS-477dc5b7-3
0.539
EDJ-MED-15e90dfc-2
0.538
MAT-POS-9db1e783-2
0.536
EDG-MED-971238d3-2
0.536
EDJ-MED-f893e2a1-8
0.535
MAT-POS-e6dd326d-9
0.535
EDG-MED-90036822-44
0.534
EDJ-MED-6864a934-7
0.532
PET-UNK-407a74a5-5
0.532
MAT-POS-2bb0cf2b-1
0.532
EDG-MED-971238d3-5
0.532
MAT-POS-45b13633-1
0.532
MAT-POS-e6dd326d-1
0.532
MAT-POS-45b13633-3
0.531
MAT-POS-e6dd326d-3
0.531
PET-UNK-824b5c6a-2
0.530
MAT-POS-e6dd326d-5
0.530
PET-UNK-0cc03aae-5
0.530
EDJ-MED-6d9ff7d0-1
0.529
EDG-MED-90036822-68
0.529
ED_-GRI-5b13fbe2-39
0.529
EDG-MED-4c68219f-14
0.529
EDG-MED-90036822-49
0.529
EDJ-MED-fcba3f31-9
0.528
EDG-MED-90036822-28
0.526
EDG-MED-90036822-63
0.526
EDG-MED-90036822-29
0.526
EDG-MED-90036822-9
0.526
MAT-POS-e6dd326d-11
0.526
MAT-POS-e6dd326d-12
0.526
MAT-POS-e6dd326d-8
0.526
EDG-MED-90036822-34
0.526
MIC-UNK-5d22d78d-1
0.526
EDG-MED-90036822-21
0.526
EDJ-MED-6d9ff7d0-9
0.526
EDJ-MED-6d9ff7d0-4
0.525
MAT-POS-e6dd326d-10
0.525
ED_-GRI-5b13fbe2-71
0.525
ED_-GRI-5b13fbe2-70
0.525
DAR-DIA-ecdbc7dd-16
0.525
ED_-GRI-5b13fbe2-69
0.525
EDJ-MED-6d9ff7d0-3
0.525
EDG-MED-90036822-81
0.525
PET-UNK-29afea89-2
0.523
EDJ-MED-d08626de-2
0.523
EDG-MED-0e5afe9d-3
0.523
EDJ-MED-d08626de-1
0.523
RAL-THA-58fba2bc-1
0.522
EDG-MED-971238d3-6
0.522
EDG-MED-971238d3-10
0.522
MAT-POS-45b13633-4
0.522
PET-UNK-bcc8fd08-1
0.522
EDG-MED-971238d3-9
0.522
JAG-UCB-706446eb-3
0.522
RAL-THA-58fba2bc-4
0.522
EDG-MED-4c68219f-10
0.522
EDG-MED-90036822-24
0.522
MAT-POS-e6dd326d-4
0.522
ED_-GRI-5b13fbe2-72
0.522
EDG-MED-90036822-62
0.521
EDG-MED-90036822-17
0.521
EDG-MED-90036822-3
0.521
EDG-MED-90036822-4
0.521
EDG-MED-90036822-5
0.521
EDG-MED-90036822-56
0.521
MAT-POS-e6dd326d-6
0.521
EDG-MED-90036822-16
0.521
EDJ-MED-15e90dfc-7
0.521
MAT-POS-3b97339c-1
0.521
EDG-MED-90036822-18
0.521
EDJ-MED-40433386-3
0.521
EDJ-MED-4c7486ba-9
0.521