Molecule Details
| Molecular Properties | |
| SMILES: | COc1nc2ncc(CNC[C@@]3(C(=O)Nc4cncc5ccccc45)CCOc4ccc(Cl)cc43)cn2n1 |
| MW: | 529.16 |
| Fraction sp3: | 0.22 |
| HBA: | 9 |
| HBD: | 2 |
| Rotatable Bonds: | 7 |
| TPSA: | 115.56 |
| cLogP: | 3.78 |
| Covalent Warhead: | ✗ |
| Covalent Fragment: | ✗ |
MAT-POS-61f37a1a-6
0.731
KAD-UNI-cb0f2bbc-16
0.731
MAT-POS-a3f7f96a-9
0.711
KAD-UNI-cb0f2bbc-9
0.711
MAT-POS-24589f88-7
0.707
KAD-UNI-cb0f2bbc-5
0.707
KAD-UNI-cb0f2bbc-18
0.703
MAT-POS-61f37a1a-9
0.703
EDJ-MED-f893e2a1-8
0.694
EDJ-MED-15e90dfc-3
0.694
EDJ-MED-424a8a89-1
0.694
MAT-POS-e6dd326d-10
0.694
KAD-UNI-b13decd3-6
0.692
MAT-POS-5f1400cf-2
0.692
EDJ-MED-8c98ee63-1
0.690
MAT-POS-24589f88-12
0.690
EDJ-MED-8c98ee63-2
0.690
KAD-UNI-b13decd3-3
0.690
EDJ-MED-f893e2a1-5
0.683
KAD-UNI-b13decd3-7
0.683
MAT-POS-e6dd326d-2
0.673
MAT-POS-45b13633-2
0.673
EDJ-MED-424a8a89-2
0.673
EDJ-MED-15e90dfc-4
0.672
MAT-POS-24589f88-8
0.672
KAD-UNI-cb0f2bbc-6
0.672
KAD-UNI-b13decd3-11
0.669
MAT-POS-e6dd326d-11
0.667
MAT-POS-a3f7f96a-7
0.664
KAD-UNI-cb0f2bbc-11
0.664
KAD-UNI-cb0f2bbc-23
0.664
MAT-POS-7174c657-1
0.664
MAT-POS-24589f88-13
0.664
MAT-POS-e6dd326d-13
0.664
MAT-POS-e6dd326d-6
0.661
KAD-UNI-cb0f2bbc-7
0.659
MAT-POS-a3f7f96a-6
0.659
KAD-UNI-cb0f2bbc-2
0.659
EDJ-MED-15e90dfc-1
0.658
EDJ-MED-f893e2a1-1
0.658
EDJ-MED-15e90dfc-7
0.658
MAT-POS-7174c657-4
0.656
MAT-POS-24589f88-9
0.656
KAD-UNI-b13decd3-4
0.656
EDJ-MED-f893e2a1-4
0.650
MAT-POS-e6dd326d-4
0.649
MAT-POS-e6dd326d-9
0.649
KAD-UNI-b13decd3-9
0.648
EDJ-MED-f893e2a1-7
0.647
KAD-UNI-cb0f2bbc-19
0.646
MAT-POS-a3f7f96a-8
0.646
KAD-UNI-b13decd3-8
0.646
MAT-POS-61f37a1a-11
0.646
EDJ-MED-f893e2a1-3
0.643
KAD-UNI-cb0f2bbc-14
0.643
MAT-POS-61f37a1a-10
0.643
KAD-UNI-b13decd3-12
0.642
RAL-THA-e002e396-11
0.640
MAT-POS-e6dd326d-12
0.637
EDJ-MED-f893e2a1-10
0.636
MAT-POS-e6dd326d-7
0.629
EDJ-MED-28ec730d-2
0.628
MAT-POS-45b13633-5
0.628
MAT-POS-e6dd326d-5
0.626
MAT-POS-24589f88-15
0.623
KAD-UNI-cb0f2bbc-17
0.623
MAT-POS-61f37a1a-8
0.623
KAD-UNI-cb0f2bbc-1
0.623
MAT-POS-e6dd326d-8
0.623
RAL-THA-58fba2bc-3
0.622
EDG-MED-971238d3-6
0.622
EDG-MED-971238d3-3
0.622
KAD-UNI-cb0f2bbc-15
0.621
EDJ-MED-40433386-10
0.621
KAD-UNI-b13decd3-2
0.620
EDJ-MED-15e90dfc-6
0.620
KAD-UNI-cb0f2bbc-22
0.620
MAT-POS-61f37a1a-3
0.620
MAT-POS-45b13633-1
0.618
MAT-POS-2bb0cf2b-1
0.618
EDG-MED-971238d3-5
0.618
MAT-POS-e6dd326d-1
0.618
EDJ-MED-f893e2a1-2
0.617
MAT-POS-e6dd326d-14
0.617
MAT-POS-e6dd326d-3
0.616
MAT-POS-45b13633-3
0.616
EDJ-MED-4c7486ba-4
0.615
EDG-MED-70ae9412-2
0.615
EDJ-MED-4c7486ba-1
0.615
KAD-UNI-cb0f2bbc-24
0.615
MAT-POS-61f37a1a-7
0.615
EDG-MED-70ae9412-1
0.615
EDJ-MED-4c7486ba-2
0.615
EDJ-MED-4c7486ba-5
0.615
EDJ-MED-28ec730d-1
0.612
RAL-THA-e002e396-2
0.611
RAL-THA-e002e396-1
0.611
EDJ-MED-40433386-4
0.610
EDJ-MED-15e90dfc-5
0.610
EDG-MED-971238d3-2
0.609