Molecular Properties | |
SMILES: | O=C(Nc1cncc2ccccc12)[C@]1(COCC2(CO)COC2)CCOc2ccc(Cl)cc21 |
MW: | 468.15 |
Fraction sp3: | 0.36 |
HBA: | 6 |
HBD: | 2 |
Rotatable Bonds: | 7 |
TPSA: | 89.91 |
cLogP: | 3.57 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Oxetanes, thietanes
Long aliphatic chain
RAL-THA-e002e396-12
0.784
ALP-POS-9c80c481-1
0.770
EDJ-MED-fcba3f31-5
0.755
RAL-THA-e002e396-11
0.753
EDJ-MED-fcba3f31-4
0.738
MAT-POS-fc9ede84-1
0.738
RAL-THA-e002e396-13
0.733
EDJ-MED-fcba3f31-10
0.726
MAT-POS-9db1e783-2
0.719
EDG-MED-971238d3-2
0.719
EDJ-MED-fcba3f31-3
0.717
EDJ-MED-00143744-2
0.704
EDJ-MED-fcba3f31-12
0.685
EDJ-MED-fcba3f31-9
0.685
EDJ-MED-fcba3f31-11
0.681
RAL-THA-58fba2bc-3
0.680
MAT-POS-45b13633-4
0.680
EDG-MED-971238d3-3
0.680
RAL-THA-58fba2bc-1
0.680
EDG-MED-971238d3-9
0.680
JAG-UCB-706446eb-3
0.680
EDG-MED-971238d3-10
0.680
EDJ-MED-00143744-1
0.679
EDJ-MED-60df06f3-1
0.679
LEE-CAM-7ab9b158-3
0.679
EDJ-MED-fcba3f31-6
0.679
MAT-POS-2bb0cf2b-1
0.677
MAT-POS-45b13633-1
0.677
MAT-POS-e6dd326d-1
0.677
EDG-MED-971238d3-5
0.677
EDG-MED-971238d3-8
0.676
DAR-DIA-ecdbc7dd-4
0.676
EDJ-MED-fcba3f31-8
0.676
MAT-POS-e6dd326d-3
0.673
MAT-POS-45b13633-3
0.673
MAT-POS-e6dd326d-2
0.670
MAT-POS-45b13633-2
0.670
EDJ-MED-f893e2a1-3
0.670
RAL-THA-e002e396-2
0.667
EDG-MED-971238d3-6
0.663
MAT-POS-f9802937-6
0.660
MAT-POS-f9802937-5
0.660
MAT-POS-5d65ec79-2
0.660
EDJ-MED-fcba3f31-7
0.658
DAR-DIA-ecdbc7dd-13
0.657
LEE-CAM-7ab9b158-1
0.655
MAT-POS-f9802937-3
0.654
MAT-POS-f9802937-4
0.654
MAT-POS-45b13633-5
0.654
EDJ-MED-28ec730d-2
0.654
MAT-POS-5d65ec79-1
0.654
RAL-THA-e002e396-1
0.650
DAR-DIA-ecdbc7dd-3
0.648
MAT-POS-e6dd326d-11
0.648
ALP-POS-477dc5b7-3
0.648
EDJ-MED-f893e2a1-8
0.644
MAT-POS-e6dd326d-4
0.644
MAT-POS-e6dd326d-9
0.644
RAL-THA-e002e396-6
0.644
EDG-MED-971238d3-7
0.644
MAT-POS-e6dd326d-6
0.642
KAD-UNI-8a629cb0-39
0.640
RAL-THA-e002e396-3
0.639
EDJ-MED-424a8a89-2
0.638
DAR-DIA-ecdbc7dd-11
0.636
EDJ-MED-28ec730d-1
0.636
DAR-DIA-ecdbc7dd-5
0.636
RAL-THA-e002e396-8
0.636
EDJ-MED-fcba3f31-1
0.635
EDJ-MED-f893e2a1-9
0.633
EDJ-MED-40433386-4
0.633
MAT-POS-e6dd326d-12
0.632
MAT-POS-e6dd326d-8
0.632
RAL-THA-e002e396-5
0.632
LEE-CAM-7ab9b158-2
0.631
EDG-MED-ba1ac7b9-3
0.631
EDJ-MED-424a8a89-1
0.630
MAT-POS-e6dd326d-10
0.630
EDJ-MED-15e90dfc-3
0.630
JAG-UCB-706446eb-2
0.630
JAG-UCB-706446eb-4
0.630
RAL-THA-e002e396-7
0.626
DAR-DIA-ecdbc7dd-2
0.624
MAT-POS-e6dd326d-7
0.624
EDJ-MED-4c7486ba-1
0.624
EDG-MED-70ae9412-2
0.624
EDJ-MED-4c7486ba-4
0.624
JAG-UCB-706446eb-8
0.622
MAT-POS-e6dd326d-5
0.620
EDJ-MED-d203f206-34
0.619
LEE-CAM-7ab9b158-4
0.618
JAG-UCB-706446eb-7
0.617
EDJ-MED-40433386-10
0.615
MAT-POS-e6dd326d-13
0.615
DAR-DIA-ecdbc7dd-16
0.615
DAR-DIA-6a508060-13
0.615
EDJ-MED-8c98ee63-1
0.613
JAG-UCB-706446eb-1
0.613
DAR-DIA-ecdbc7dd-18
0.609
EDJ-MED-15e90dfc-7
0.609