Molecular Properties | |
SMILES: | O=C(C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)Nc1nccnn1 |
MW: | 474.12 |
Fraction sp3: | 0.17 |
HBA: | 7 |
HBD: | 2 |
Rotatable Bonds: | 5 |
TPSA: | 118.99 |
cLogP: | 3.76 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
CHO-MSK-a31cca77-3
1.000
CHO-MSK-a31cca77-4
0.779
EDJ-MED-d203f206-2
0.779
EDJ-MED-d203f206-20
0.779
MAT-POS-5d65ec79-2
0.750
MAT-POS-f9802937-5
0.750
MAT-POS-f9802937-6
0.750
EDJ-MED-d203f206-1
0.745
CHO-MSK-a31cca77-1
0.745
EDJ-MED-d203f206-13
0.731
EDJ-MED-d203f206-12
0.727
JAG-UCB-706446eb-6
0.722
EDG-MED-971238d3-10
0.720
MAT-POS-45b13633-4
0.720
RAL-THA-58fba2bc-1
0.720
CHO-MSK-a31cca77-2
0.718
MAT-POS-5d65ec79-1
0.692
MAT-POS-f9802937-3
0.692
MAT-POS-f9802937-4
0.692
MAT-POS-45b13633-5
0.692
EDJ-MED-d203f206-29
0.681
MAT-POS-78e1d523-2
0.676
EDJ-MED-d203f206-11
0.672
EDJ-MED-d203f206-34
0.670
EDJ-MED-d203f206-7
0.670
JAG-UCB-706446eb-7
0.667
RAL-THA-e002e396-7
0.664
MAT-POS-45b13633-3
0.663
MAT-POS-e6dd326d-3
0.663
EDJ-MED-d203f206-17
0.658
MAT-POS-9db1e783-2
0.657
EDG-MED-971238d3-2
0.657
EDG-MED-971238d3-3
0.654
EDG-MED-971238d3-9
0.654
EDG-MED-971238d3-6
0.654
RAL-THA-58fba2bc-3
0.654
JAG-UCB-706446eb-3
0.654
EDJ-MED-d203f206-23
0.653
ALP-UNI-3496895b-16
0.652
ALP-UNI-8e43a71e-16
0.652
MAT-POS-e6dd326d-9
0.651
MAT-POS-2bb0cf2b-1
0.650
EDG-MED-971238d3-5
0.650
MAT-POS-45b13633-1
0.650
MAT-POS-e6dd326d-1
0.650
KAD-UNI-8a629cb0-46
0.647
MAT-POS-e6dd326d-2
0.644
MAT-POS-45b13633-2
0.644
KAD-UNI-80f122c8-1
0.644
ALP-UNI-76695c4f-1
0.644
KAD-UNI-8a629cb0-2
0.644
RAL-THA-e002e396-2
0.642
RAL-THA-e002e396-11
0.642
RAL-THA-e002e396-1
0.642
RAL-THA-e002e396-12
0.639
EDG-MED-ba1ac7b9-3
0.637
EDG-MED-971238d3-7
0.636
EDG-MED-971238d3-8
0.636
RAL-THA-e002e396-6
0.636
EDG-MED-ba1ac7b9-1
0.635
DAR-DIA-ecdbc7dd-13
0.632
EDG-MED-ba1ac7b9-8
0.632
ALP-POS-67d5babe-2
0.630
EDJ-MED-424a8a89-2
0.630
EDJ-MED-28ec730d-2
0.630
KAD-UNI-8a629cb0-42
0.629
EDJ-MED-d203f206-19
0.629
ALP-UNI-3496895b-14
0.629
ALP-UNI-8e43a71e-14
0.629
ALP-POS-2da19ca7-8
0.628
RAL-THA-e002e396-13
0.627
MAT-POS-e6dd326d-5
0.627
RAL-THA-e002e396-8
0.627
EDG-MED-ba1ac7b9-6
0.626
EDG-MED-ba1ac7b9-2
0.626
ALP-UNI-3496895b-12
0.624
ALP-UNI-8e43a71e-12
0.624
ALP-POS-477dc5b7-3
0.624
MAT-POS-e6dd326d-12
0.624
RAL-THA-e002e396-5
0.624
MAT-POS-e6dd326d-8
0.624
RAL-THA-e002e396-4
0.623
DAR-DIA-6a508060-13
0.622
JAG-UCB-706446eb-2
0.622
EDJ-MED-d203f206-37
0.621
EDG-MED-ba1ac7b9-7
0.621
EDJ-MED-f893e2a1-8
0.620
DAR-DIA-ecdbc7dd-4
0.620
MAT-POS-e6dd326d-4
0.620
EDJ-MED-d203f206-22
0.619
MAT-POS-e6dd326d-6
0.618
ALP-UNI-3496895b-15
0.618
ALP-UNI-8e43a71e-15
0.618
KAD-UNI-8a629cb0-23
0.618
EDJ-MED-d203f206-4
0.618
EDJ-MED-d203f206-39
0.617
EDJ-MED-d203f206-25
0.617
EDG-MED-ba1ac7b9-29
0.617
EDJ-MED-4c7486ba-4
0.616
EDG-MED-70ae9412-2
0.616