Molecular Properties | |
SMILES: | O=C(NCC[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)c1cnc2[nH]c(=O)[nH]c2c1 |
MW: | 542.15 |
Fraction sp3: | 0.18 |
HBA: | 6 |
HBD: | 4 |
Rotatable Bonds: | 6 |
TPSA: | 141.86 |
cLogP: | 3.93 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Long aliphatic chain
KAD-UNI-8a629cb0-3
0.689
KAD-UNI-8a629cb0-19
0.672
EDG-MED-971238d3-3
0.643
EDG-MED-971238d3-6
0.643
EDG-MED-971238d3-9
0.643
JAG-UCB-706446eb-3
0.643
RAL-THA-58fba2bc-3
0.643
KAD-UNI-8a629cb0-4
0.640
KAD-UNI-8a629cb0-28
0.638
EDJ-MED-28ec730d-2
0.635
KAD-UNI-8a629cb0-32
0.632
KAD-UNI-8a629cb0-11
0.628
DAR-DIA-6a508060-13
0.627
EDG-MED-971238d3-8
0.626
EDG-MED-971238d3-7
0.626
KAD-UNI-8a629cb0-47
0.622
KAD-UNI-8a629cb0-35
0.621
EDJ-MED-28ec730d-1
0.619
ALP-POS-477dc5b7-3
0.615
KAD-UNI-8a629cb0-24
0.614
JAG-UCB-706446eb-2
0.613
JAG-UCB-706446eb-1
0.612
KAD-UNI-8a629cb0-34
0.605
MAT-POS-9db1e783-2
0.602
EDG-MED-971238d3-2
0.602
JAG-UCB-706446eb-4
0.600
KAD-UNI-8a629cb0-18
0.598
MAT-POS-45b13633-3
0.595
MAT-POS-e6dd326d-3
0.595
VLA-UCB-34f3ed0c-10
0.592
KAD-UNI-8a629cb0-12
0.590
RAL-THA-58fba2bc-1
0.586
EDG-MED-971238d3-10
0.586
MAT-POS-45b13633-4
0.586
KAD-UNI-8a629cb0-39
0.584
EDG-MED-971238d3-5
0.583
MAT-POS-2bb0cf2b-1
0.583
MAT-POS-45b13633-1
0.583
MAT-POS-e6dd326d-1
0.583
DAR-DIA-ecdbc7dd-13
0.581
VLA-UCB-05e51b3f-13
0.581
DAR-DIA-6a508060-9
0.581
VLA-UCB-50c39ae8-10
0.581
MAT-POS-45b13633-2
0.578
MAT-POS-e6dd326d-2
0.578
RAL-THA-e002e396-11
0.576
MAT-POS-e6dd326d-8
0.575
DAR-DIA-ecdbc7dd-16
0.574
MAT-POS-f9802937-6
0.571
MAT-POS-f9802937-5
0.571
MAT-POS-5d65ec79-2
0.571
DAR-DIA-ecdbc7dd-4
0.571
KAD-UNI-8a629cb0-26
0.571
EDJ-MED-f893e2a1-8
0.571
MAT-POS-e6dd326d-9
0.571
KAD-UNI-8a629cb0-27
0.570
EDJ-MED-424a8a89-2
0.567
MAT-POS-5d65ec79-1
0.567
MAT-POS-f9802937-3
0.567
MAT-POS-f9802937-4
0.567
RAL-THA-e002e396-13
0.566
RAL-THA-e002e396-2
0.563
RAL-THA-e002e396-1
0.563
RAL-THA-e002e396-5
0.562
MAT-POS-e6dd326d-12
0.562
DAR-DIA-ecdbc7dd-3
0.562
KAD-UNI-8a629cb0-36
0.561
ALP-UNI-0676e700-17
0.560
KAD-UNI-8a629cb0-43
0.559
RAL-THA-e002e396-6
0.558
MAT-POS-e6dd326d-4
0.558
MAT-POS-e6dd326d-6
0.557
ALP-UNI-0676e700-29
0.557
KAD-UNI-8a629cb0-16
0.557
DAR-DIA-ecdbc7dd-18
0.556
EDJ-MED-fcba3f31-10
0.555
KAD-UNI-8a629cb0-14
0.554
MAT-POS-45b13633-5
0.554
ALP-UNI-0676e700-24
0.553
ALP-UNI-0676e700-13
0.553
ALP-UNI-0676e700-21
0.553
DAR-DIA-ecdbc7dd-11
0.553
DAR-DIA-ecdbc7dd-5
0.553
ALP-UNI-0676e700-6
0.552
KAD-UNI-8a629cb0-38
0.552
EDJ-MED-d203f206-20
0.551
KAD-UNI-8a629cb0-46
0.550
RAL-THA-e002e396-12
0.549
MAT-POS-e6dd326d-11
0.549
EDJ-MED-15e90dfc-3
0.548
EDJ-MED-40433386-10
0.548
EDJ-MED-424a8a89-1
0.548
MAT-POS-e6dd326d-10
0.548
KAD-UNI-8a629cb0-29
0.548
KAD-UNI-8a629cb0-44
0.548
EDJ-MED-15e90dfc-2
0.548
EDJ-MED-4c7486ba-2
0.546
EDJ-MED-4c7486ba-5
0.546
EDG-MED-70ae9412-1
0.546
RAL-THA-e002e396-7
0.545