Molecular Properties | |
SMILES: | O=C(Cc1c(O)nc[nH]c1=O)NCC[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21 |
MW: | 533.15 |
Fraction sp3: | 0.22 |
HBA: | 7 |
HBD: | 4 |
Rotatable Bonds: | 7 |
TPSA: | 146.3 |
cLogP: | 3.09 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Long aliphatic chain
KAD-UNI-8a629cb0-47
0.700
EDG-MED-971238d3-9
0.670
JAG-UCB-706446eb-3
0.670
JAG-UCB-706446eb-2
0.667
KAD-UNI-8a629cb0-35
0.658
KAD-UNI-8a629cb0-19
0.656
RAL-THA-58fba2bc-3
0.655
EDG-MED-971238d3-3
0.655
EDG-MED-971238d3-6
0.655
EDG-MED-971238d3-8
0.652
EDJ-MED-28ec730d-2
0.646
DAR-DIA-6a508060-13
0.638
EDG-MED-971238d3-7
0.637
JAG-UCB-706446eb-1
0.636
KAD-UNI-8a629cb0-3
0.632
EDJ-MED-28ec730d-1
0.629
KAD-UNI-8a629cb0-22
0.628
ALP-POS-477dc5b7-3
0.626
KAD-UNI-8a629cb0-4
0.624
KAD-UNI-8a629cb0-32
0.616
KAD-UNI-8a629cb0-24
0.611
JAG-UCB-706446eb-4
0.610
EDJ-MED-4c7486ba-6
0.605
EDJ-MED-4c7486ba-3
0.605
KAD-UNI-8a629cb0-34
0.602
RAL-THA-e002e396-11
0.600
KAD-UNI-8a629cb0-12
0.598
KAD-UNI-8a629cb0-28
0.598
EDG-MED-971238d3-2
0.598
MAT-POS-9db1e783-2
0.598
MAT-POS-45b13633-4
0.596
RAL-THA-58fba2bc-1
0.596
EDG-MED-971238d3-10
0.596
KAD-UNI-8a629cb0-18
0.595
EDG-MED-971238d3-5
0.593
MAT-POS-e6dd326d-1
0.593
MAT-POS-45b13633-1
0.593
MAT-POS-2bb0cf2b-1
0.593
DAR-DIA-ecdbc7dd-13
0.591
VLA-UCB-05e51b3f-13
0.590
VLA-UCB-50c39ae8-10
0.590
DAR-DIA-6a508060-9
0.590
VLA-UCB-34f3ed0c-10
0.589
MAT-POS-e6dd326d-2
0.588
MAT-POS-45b13633-2
0.588
MAT-POS-e6dd326d-8
0.585
DAR-DIA-ecdbc7dd-4
0.581
MAT-POS-e6dd326d-9
0.581
MAT-POS-5d65ec79-2
0.581
MAT-POS-f9802937-5
0.581
MAT-POS-f9802937-6
0.581
KAD-UNI-8a629cb0-26
0.581
KAD-UNI-8a629cb0-39
0.581
EDJ-MED-4c7486ba-4
0.579
EDG-MED-70ae9412-2
0.579
EDJ-MED-4c7486ba-1
0.579
KAD-UNI-8a629cb0-16
0.578
MAT-POS-45b13633-3
0.578
MAT-POS-e6dd326d-3
0.578
MAT-POS-f9802937-4
0.576
MAT-POS-5d65ec79-1
0.576
MAT-POS-f9802937-3
0.576
EDJ-MED-424a8a89-2
0.576
RAL-THA-e002e396-13
0.575
RAL-THA-e002e396-1
0.573
RAL-THA-e002e396-2
0.573
EDJ-MED-d203f206-20
0.573
MAT-POS-e6dd326d-11
0.571
MAT-POS-e6dd326d-12
0.571
RAL-THA-e002e396-5
0.571
RAL-THA-e002e396-12
0.571
DAR-DIA-ecdbc7dd-3
0.571
EDJ-MED-40433386-10
0.570
MAT-POS-e6dd326d-4
0.568
RAL-THA-e002e396-6
0.568
EDJ-MED-f893e2a1-8
0.568
KAD-UNI-8a629cb0-27
0.567
EDJ-MED-4c7486ba-2
0.567
EDJ-MED-4c7486ba-5
0.567
EDG-MED-70ae9412-1
0.567
MAT-POS-e6dd326d-6
0.567
DAR-DIA-ecdbc7dd-18
0.566
EDJ-MED-fcba3f31-10
0.563
MAT-POS-45b13633-5
0.563
KAD-UNI-8a629cb0-14
0.562
DAR-DIA-ecdbc7dd-5
0.562
DAR-DIA-ecdbc7dd-11
0.562
CHO-MSK-a31cca77-3
0.559
EDJ-MED-d203f206-18
0.559
EDJ-MED-424a8a89-1
0.557
MAT-POS-e6dd326d-10
0.557
DAR-DIA-ecdbc7dd-16
0.557
EDJ-MED-15e90dfc-3
0.557
EDJ-MED-fcba3f31-4
0.556
KAD-UNI-8a629cb0-43
0.556
ALP-UNI-0676e700-29
0.554
RAL-THA-e002e396-7
0.554
ALP-POS-9c80c481-1
0.553
MAT-POS-e6dd326d-7
0.553
DAR-DIA-ecdbc7dd-2
0.553