Molecular Properties | |
SMILES: | O=C(Nc1cncc2ccccc12)C1(CNc2ccccn2)CCOc2ccc(Cl)cc21 |
MW: | 444.14 |
Fraction sp3: | 0.16 |
HBA: | 5 |
HBD: | 2 |
Rotatable Bonds: | 5 |
TPSA: | 76.14 |
cLogP: | 5.05 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
MAT-POS-e6dd326d-2
0.755
MAT-POS-45b13633-2
0.755
MAT-POS-e6dd326d-14
0.748
MAT-POS-e6dd326d-9
0.742
EDJ-MED-15e90dfc-2
0.735
EDJ-MED-15e90dfc-4
0.731
MAT-POS-e6dd326d-8
0.727
MAT-POS-e6dd326d-12
0.727
EDJ-MED-f893e2a1-8
0.724
MAT-POS-e6dd326d-4
0.724
MAT-POS-e6dd326d-6
0.720
EDJ-MED-424a8a89-2
0.717
MAT-POS-e6dd326d-11
0.710
EDJ-MED-40433386-10
0.706
EDJ-MED-424a8a89-1
0.706
DAR-DIA-ecdbc7dd-16
0.706
EDJ-MED-15e90dfc-3
0.706
EDJ-MED-4c7486ba-1
0.699
EDG-MED-70ae9412-2
0.699
MAT-POS-e6dd326d-7
0.699
EDJ-MED-4c7486ba-4
0.699
EDG-MED-971238d3-2
0.698
MAT-POS-9db1e783-2
0.698
MAT-POS-e6dd326d-5
0.696
RAL-THA-58fba2bc-3
0.694
EDG-MED-971238d3-3
0.694
EDJ-MED-40433386-4
0.692
MAT-POS-e6dd326d-1
0.691
MAT-POS-45b13633-1
0.691
MAT-POS-2bb0cf2b-1
0.691
EDG-MED-971238d3-5
0.691
MAT-POS-e6dd326d-13
0.689
MAT-POS-e6dd326d-10
0.689
RAL-THA-e002e396-4
0.689
EDJ-MED-40433386-5
0.689
EDJ-MED-15e90dfc-7
0.683
EDJ-MED-f893e2a1-3
0.683
EDJ-MED-15e90dfc-1
0.682
EDJ-MED-f893e2a1-1
0.682
EDJ-MED-40433386-3
0.679
EDJ-MED-4c7486ba-9
0.679
EDJ-MED-4c7486ba-12
0.679
MAT-POS-3b97339c-1
0.679
EDJ-MED-40433386-7
0.679
RAL-THA-58fba2bc-1
0.677
EDG-MED-971238d3-9
0.677
EDG-MED-971238d3-6
0.677
MAT-POS-45b13633-4
0.677
EDG-MED-971238d3-10
0.677
JAG-UCB-706446eb-3
0.677
EDJ-MED-f893e2a1-9
0.676
RAL-THA-e002e396-6
0.673
EDJ-MED-f893e2a1-10
0.673
MAT-POS-e6dd326d-3
0.670
MAT-POS-45b13633-3
0.670
DAR-DIA-ecdbc7dd-13
0.670
EDJ-MED-8c98ee63-1
0.670
EDJ-MED-40433386-8
0.670
RAL-THA-e002e396-1
0.663
RAL-THA-e002e396-11
0.663
RAL-THA-e002e396-2
0.663
ALP-UNI-0676e700-29
0.661
RAL-THA-e002e396-5
0.660
ALP-POS-477dc5b7-3
0.660
EDJ-MED-f893e2a1-4
0.657
EDG-MED-971238d3-7
0.657
MAT-POS-5d65ec79-2
0.657
MAT-POS-f9802937-5
0.657
DAR-DIA-ecdbc7dd-4
0.657
EDG-MED-971238d3-8
0.657
MAT-POS-f9802937-6
0.657
ALP-UNI-0676e700-21
0.655
EDJ-MED-f893e2a1-6
0.655
ALP-UNI-0676e700-3
0.652
EDJ-MED-f893e2a1-2
0.651
EDJ-MED-28ec730d-2
0.650
MAT-POS-f9802937-3
0.650
MAT-POS-45b13633-5
0.650
MAT-POS-5d65ec79-1
0.650
MAT-POS-f9802937-4
0.650
KAD-UNI-b13decd3-12
0.649
EDJ-MED-4c7486ba-3
0.649
EDG-MED-70ae9412-1
0.649
EDJ-MED-4c7486ba-5
0.649
EDJ-MED-4c7486ba-2
0.649
EDJ-MED-4c7486ba-6
0.649
RAL-THA-e002e396-13
0.648
RAL-THA-e002e396-8
0.648
ALP-UNI-0676e700-16
0.646
RAL-THA-e002e396-12
0.644
DAR-DIA-ecdbc7dd-3
0.644
ALP-UNI-0676e700-19
0.643
ALP-UNI-0676e700-11
0.643
KAD-UNI-8a629cb0-41
0.643
DAR-DIA-6a508060-13
0.642
KAD-UNI-cb0f2bbc-15
0.640
ALP-UNI-0676e700-13
0.640
EDJ-MED-15e90dfc-6
0.640
KAD-UNI-cb0f2bbc-22
0.640
EDJ-MED-f893e2a1-7
0.640