Molecular Properties | |
SMILES: | O=C(CCc1cc[nH]n1)[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21 |
MW: | 460.13 |
Fraction sp3: | 0.2 |
HBA: | 5 |
HBD: | 2 |
Rotatable Bonds: | 6 |
TPSA: | 96.97 |
cLogP: | 4.47 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
beta-keto/anhydride
Ketones
aliphatic ketone not ring and not di-carbonyl
Ketone
Dye 11
oxy-amide
VLA-UCB-34f3ed0c-3
0.740
VLA-UCB-34f3ed0c-9
0.713
VLA-UCB-34f3ed0c-21
0.697
EDG-MED-971238d3-11
0.691
VLA-UCB-34f3ed0c-10
0.643
VLA-UCB-34f3ed0c-4
0.631
EDG-MED-4c68219f-15
0.622
EDG-MED-90036822-86
0.587
EDG-MED-90036822-34
0.582
EDG-MED-90036822-13
0.579
EDG-MED-90036822-2
0.574
MAT-POS-8e4737f4-1
0.573
DAR-DIA-6a508060-10
0.573
BEN-DND-a7517465-4
0.573
EDJ-MED-e4b030d8-13
0.573
EDG-MED-90036822-93
0.573
EDG-MED-90036822-100
0.569
EDG-MED-90036822-9
0.568
EDG-MED-971238d3-2
0.566
MAT-POS-9db1e783-2
0.566
RAL-THA-58fba2bc-3
0.565
EDG-MED-971238d3-3
0.565
MAT-POS-e6dd326d-4
0.564
EDG-MED-90036822-15
0.562
MAT-POS-2905de8c-2
0.562
MAT-POS-e6dd326d-1
0.561
EDG-MED-971238d3-5
0.561
MAT-POS-45b13633-1
0.561
MAT-POS-2bb0cf2b-1
0.561
MAT-POS-e6dd326d-3
0.560
MAT-POS-45b13633-3
0.560
EDJ-MED-28ec730d-2
0.559
PET-UNK-824b5c6a-2
0.559
MAT-POS-9db1e783-1
0.558
MAT-POS-2905de8c-3
0.558
EDG-MED-971238d3-1
0.558
EDG-MED-90036822-32
0.557
MAT-POS-e6dd326d-2
0.556
MAT-POS-45b13633-2
0.556
RAL-THA-e002e396-11
0.555
EDG-MED-90036822-28
0.555
EDG-MED-90036822-29
0.555
EDG-MED-90036822-63
0.555
RAL-THA-e002e396-1
0.555
RAL-THA-e002e396-2
0.555
EDG-MED-90036822-21
0.554
MAT-POS-e6dd326d-10
0.553
PET-UNK-29afea89-2
0.551
EDJ-MED-d08626de-2
0.551
EDG-MED-0e5afe9d-3
0.551
EDJ-MED-d08626de-1
0.551
EDG-MED-971238d3-6
0.550
EDG-MED-971238d3-10
0.550
RAL-THA-58fba2bc-1
0.550
JAG-UCB-706446eb-3
0.550
MAT-POS-45b13633-4
0.550
EDG-MED-971238d3-9
0.550
RAL-THA-e002e396-6
0.550
ED_-GRI-5b13fbe2-72
0.550
EDG-MED-90036822-24
0.550
RAL-THA-58fba2bc-2
0.550
RAL-THA-58fba2bc-4
0.550
EDG-MED-4c68219f-6
0.550
EDG-MED-4c68219f-10
0.550
EDG-MED-4c68219f-12
0.550
EDG-MED-90036822-56
0.549
EDG-MED-90036822-4
0.549
EDG-MED-90036822-16
0.549
EDG-MED-90036822-62
0.549
EDG-MED-90036822-44
0.549
EDG-MED-90036822-5
0.549
EDG-MED-90036822-3
0.549
EDG-MED-90036822-17
0.549
EDG-MED-90036822-72
0.548
PET-UNK-407a74a5-5
0.547
EDG-MED-971238d3-4
0.547
MAT-POS-2905de8c-1
0.547
MAT-POS-3b97339c-2
0.547
PET-UNK-83d689b6-3
0.547
EDJ-MED-6864a934-7
0.545
DAR-DIA-ecdbc7dd-13
0.545
PET-UNK-824b5c6a-1
0.545
MAT-POS-f9802937-3
0.545
MAT-POS-45b13633-5
0.545
MAT-POS-f9802937-4
0.545
EDG-MED-90036822-11
0.545
MAT-POS-5d65ec79-1
0.545
PET-UNK-3bb57da2-3
0.545
EDG-MED-90036822-10
0.545
PET-UNK-5d7c542f-4
0.544
EDG-MED-90036822-33
0.544
EDG-MED-90036822-80
0.544
EDJ-MED-28ec730d-1
0.544
MAT-POS-e6dd326d-5
0.544
EDG-MED-90036822-61
0.544
EDG-MED-90036822-51
0.543
EDG-MED-90036822-49
0.542
PET-UNK-83d689b6-2
0.542
EDG-MED-90036822-45
0.542
EDG-MED-90036822-82
0.542