Molecular Properties | |
SMILES: | O=C(C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)Nc1ncon1 |
MW: | 463.1 |
Fraction sp3: | 0.17 |
HBA: | 7 |
HBD: | 2 |
Rotatable Bonds: | 5 |
TPSA: | 119.24 |
cLogP: | 3.96 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
EDJ-MED-d203f206-2
1.000
EDJ-MED-d203f206-20
0.820
CHO-MSK-a31cca77-3
0.779
EDJ-MED-d203f206-18
0.779
MAT-POS-f9802937-6
0.773
MAT-POS-5d65ec79-2
0.773
MAT-POS-f9802937-5
0.773
EDJ-MED-d203f206-12
0.748
MAT-POS-45b13633-4
0.742
EDG-MED-971238d3-10
0.742
RAL-THA-58fba2bc-1
0.742
EDJ-MED-d203f206-13
0.736
EDJ-MED-d203f206-1
0.733
CHO-MSK-a31cca77-1
0.733
MAT-POS-45b13633-5
0.730
JAG-UCB-706446eb-6
0.726
MAT-POS-5d65ec79-1
0.713
MAT-POS-f9802937-3
0.713
MAT-POS-f9802937-4
0.713
CHO-MSK-a31cca77-2
0.706
MAT-POS-78e1d523-2
0.696
EDJ-MED-d203f206-7
0.688
EDJ-MED-d203f206-34
0.688
JAG-UCB-706446eb-7
0.685
EDJ-MED-d203f206-29
0.685
MAT-POS-9db1e783-2
0.677
EDG-MED-971238d3-2
0.677
EDJ-MED-d203f206-11
0.675
EDG-MED-971238d3-5
0.670
MAT-POS-45b13633-1
0.670
MAT-POS-e6dd326d-1
0.670
MAT-POS-2bb0cf2b-1
0.670
ALP-UNI-3496895b-16
0.670
ALP-UNI-8e43a71e-16
0.670
MAT-POS-e6dd326d-3
0.667
MAT-POS-45b13633-3
0.667
KAD-UNI-8a629cb0-46
0.664
MAT-POS-45b13633-2
0.663
MAT-POS-e6dd326d-2
0.663
RAL-THA-e002e396-2
0.660
RAL-THA-e002e396-11
0.660
RAL-THA-e002e396-1
0.660
RAL-THA-e002e396-12
0.657
RAL-THA-58fba2bc-3
0.657
EDG-MED-971238d3-3
0.657
EDG-MED-971238d3-9
0.657
JAG-UCB-706446eb-3
0.657
EDG-MED-971238d3-6
0.657
EDJ-MED-d203f206-23
0.655
EDG-MED-ba1ac7b9-3
0.655
RAL-THA-e002e396-6
0.654
EDG-MED-ba1ac7b9-1
0.652
RAL-THA-e002e396-7
0.651
DAR-DIA-ecdbc7dd-13
0.650
EDG-MED-ba1ac7b9-8
0.649
EDJ-MED-424a8a89-2
0.648
EDJ-MED-d203f206-17
0.647
ALP-UNI-76695c4f-1
0.647
KAD-UNI-80f122c8-1
0.647
KAD-UNI-8a629cb0-2
0.647
ALP-POS-67d5babe-2
0.647
MAT-POS-e6dd326d-5
0.645
RAL-THA-e002e396-8
0.645
RAL-THA-e002e396-13
0.645
EDG-MED-ba1ac7b9-2
0.643
EDG-MED-ba1ac7b9-6
0.643
RAL-THA-e002e396-5
0.642
EDJ-MED-f893e2a1-8
0.638
MAT-POS-e6dd326d-9
0.638
EDG-MED-971238d3-8
0.638
MAT-POS-e6dd326d-4
0.638
EDG-MED-971238d3-7
0.638
DAR-DIA-ecdbc7dd-4
0.638
EDG-MED-ba1ac7b9-7
0.637
EDJ-MED-d203f206-37
0.637
EDJ-MED-d203f206-3
0.636
EDG-MED-ba1ac7b9-24
0.635
EDJ-MED-d203f206-22
0.635
EDJ-MED-d203f206-33
0.632
EDG-MED-ba1ac7b9-29
0.632
EDJ-MED-28ec730d-2
0.632
ALP-UNI-76695c4f-10
0.632
EDJ-MED-d203f206-19
0.632
EDG-MED-ba1ac7b9-13
0.632
KAD-UNI-8a629cb0-31
0.632
KAD-UNI-8a629cb0-42
0.632
ALP-UNI-8e43a71e-14
0.631
ALP-UNI-3496895b-14
0.631
ALP-POS-2da19ca7-8
0.630
EDJ-MED-28ec730d-1
0.630
DAR-DIA-ecdbc7dd-5
0.630
ALP-POS-477dc5b7-3
0.626
MAT-POS-e6dd326d-8
0.626
MAT-POS-e6dd326d-11
0.626
MAT-POS-e6dd326d-12
0.626
DAR-DIA-ecdbc7dd-3
0.626
ALP-UNI-8e43a71e-12
0.626
EDJ-MED-d203f206-28
0.626
ALP-UNI-3496895b-12
0.626
RAL-THA-e002e396-4
0.625