Molecular Properties | |
SMILES: | O=C(Nc1cncc2ccccc12)[C@]1(COCc2n[nH]c(=O)[nH]2)CCOc2ccc(Cl)cc21 |
MW: | 465.12 |
Fraction sp3: | 0.22 |
HBA: | 6 |
HBD: | 3 |
Rotatable Bonds: | 6 |
TPSA: | 121.99 |
cLogP: | 3.18 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
EDJ-MED-fcba3f31-12
0.776
RAL-THA-e002e396-12
0.760
MAT-POS-fc9ede84-1
0.750
ALP-POS-9c80c481-1
0.748
EDJ-MED-fcba3f31-3
0.745
EDJ-MED-00143744-1
0.736
RAL-THA-e002e396-11
0.730
LEE-CAM-7ab9b158-2
0.726
EDJ-MED-fcba3f31-2
0.726
EDJ-MED-60df06f3-1
0.721
EDJ-MED-fcba3f31-5
0.717
EDJ-MED-fcba3f31-4
0.717
EDJ-MED-fcba3f31-9
0.696
RAL-THA-e002e396-13
0.695
EDJ-MED-fcba3f31-6
0.690
LEE-CAM-7ab9b158-3
0.690
EDJ-MED-00143744-2
0.685
EDJ-MED-fcba3f31-8
0.673
MAT-POS-45b13633-3
0.670
MAT-POS-e6dd326d-3
0.670
EDJ-MED-fcba3f31-7
0.670
MAT-POS-9db1e783-2
0.663
EDG-MED-971238d3-2
0.663
EDG-MED-971238d3-3
0.660
RAL-THA-58fba2bc-3
0.660
MAT-POS-e6dd326d-1
0.657
MAT-POS-45b13633-1
0.657
EDG-MED-971238d3-5
0.657
MAT-POS-2bb0cf2b-1
0.657
DAR-DIA-ecdbc7dd-13
0.654
MAT-POS-e6dd326d-2
0.650
MAT-POS-45b13633-2
0.650
EDJ-MED-fcba3f31-11
0.650
EDJ-MED-fcba3f31-1
0.647
EDG-MED-971238d3-10
0.644
MAT-POS-45b13633-4
0.644
EDG-MED-971238d3-9
0.644
JAG-UCB-706446eb-3
0.644
EDG-MED-971238d3-6
0.644
RAL-THA-58fba2bc-1
0.644
MAT-POS-f9802937-5
0.642
DAR-DIA-ecdbc7dd-4
0.642
MAT-POS-f9802937-6
0.642
MAT-POS-5d65ec79-2
0.642
EDG-MED-971238d3-8
0.642
MAT-POS-e6dd326d-9
0.642
EDJ-MED-28ec730d-2
0.636
MAT-POS-45b13633-5
0.636
RAL-THA-e002e396-2
0.632
RAL-THA-e002e396-1
0.632
ALP-POS-477dc5b7-3
0.630
DAR-DIA-ecdbc7dd-3
0.630
EDG-MED-971238d3-7
0.626
EDJ-MED-f893e2a1-8
0.626
RAL-THA-e002e396-6
0.626
MAT-POS-e6dd326d-4
0.626
LEE-CAM-7ab9b158-1
0.624
MAT-POS-e6dd326d-6
0.624
EDJ-MED-4c7486ba-4
0.622
DAR-DIA-ecdbc7dd-2
0.622
EDJ-MED-4c7486ba-1
0.622
DAR-DIA-ecdbc7dd-18
0.622
EDG-MED-70ae9412-2
0.622
MAT-POS-f9802937-4
0.620
EDJ-MED-424a8a89-2
0.620
MAT-POS-5d65ec79-1
0.620
MAT-POS-f9802937-3
0.620
EDJ-MED-28ec730d-1
0.618
DAR-DIA-ecdbc7dd-11
0.618
RAL-THA-e002e396-8
0.618
LEE-CAM-7ab9b158-4
0.616
EDJ-MED-d203f206-12
0.615
MAT-POS-e6dd326d-12
0.615
MAT-POS-e6dd326d-8
0.615
MAT-POS-e6dd326d-11
0.615
RAL-THA-e002e396-5
0.615
CHO-MSK-a31cca77-4
0.614
EDJ-MED-d203f206-2
0.614
MAT-POS-e6dd326d-10
0.613
EDJ-MED-424a8a89-1
0.613
JAG-UCB-706446eb-4
0.613
EDJ-MED-15e90dfc-3
0.613
JAG-UCB-706446eb-2
0.613
EDJ-MED-15e90dfc-2
0.611
JAG-UCB-706446eb-1
0.611
KAD-UNI-8a629cb0-46
0.610
RAL-THA-e002e396-7
0.609
JAG-UCB-706446eb-6
0.609
KAD-UNI-8a629cb0-26
0.609
RAL-THA-e002e396-3
0.607
MAT-POS-e6dd326d-7
0.607
DAR-DIA-ecdbc7dd-5
0.604
MAT-POS-e6dd326d-5
0.604
VLA-UCB-34f3ed0c-10
0.603
EDJ-MED-f893e2a1-9
0.602
CHO-MSK-a31cca77-1
0.600
EDJ-MED-d203f206-20
0.600
EDJ-MED-d203f206-1
0.600
EDG-MED-ba1ac7b9-3
0.600
ALP-UNI-0676e700-4
0.598