Molecular Properties | |
SMILES: | O=C(C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)Nc1ccn[nH]1 |
MW: | 461.13 |
Fraction sp3: | 0.17 |
HBA: | 5 |
HBD: | 3 |
Rotatable Bonds: | 5 |
TPSA: | 109.0 |
cLogP: | 4.3 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
MAT-POS-b3e365b9-1
MAT-POS-f9802937-5
0.765
MAT-POS-5d65ec79-2
0.765
MAT-POS-f9802937-6
0.765
EDG-MED-971238d3-10
0.735
RAL-THA-58fba2bc-1
0.735
MAT-POS-45b13633-4
0.735
EDJ-MED-d203f206-1
0.726
EDJ-MED-d203f206-2
0.726
CHO-MSK-a31cca77-1
0.726
CHO-MSK-a31cca77-4
0.726
EDJ-MED-d203f206-20
0.726
EDJ-MED-d203f206-12
0.725
EDJ-MED-15e90dfc-2
0.724
EDJ-MED-d203f206-18
0.722
CHO-MSK-a31cca77-3
0.722
EDJ-MED-d203f206-13
0.713
MAT-POS-f9802937-3
0.706
MAT-POS-f9802937-4
0.706
MAT-POS-45b13633-5
0.706
MAT-POS-5d65ec79-1
0.706
CHO-MSK-a31cca77-2
0.700
EDJ-MED-d203f206-29
0.694
MAT-POS-78e1d523-2
0.689
KAD-UNI-8a629cb0-46
0.688
EDJ-MED-d203f206-7
0.682
EDJ-MED-d203f206-34
0.682
MAT-POS-9db1e783-2
0.670
EDG-MED-971238d3-2
0.670
EDJ-MED-d203f206-11
0.670
EDJ-MED-d203f206-17
0.669
ALP-UNI-3496895b-4
0.664
ALP-UNI-8e43a71e-4
0.664
EDJ-MED-d203f206-23
0.664
JAG-UCB-706446eb-7
0.664
ALP-UNI-3496895b-16
0.664
ALP-UNI-8e43a71e-16
0.664
MAT-POS-e6dd326d-1
0.663
MAT-POS-2bb0cf2b-1
0.663
MAT-POS-45b13633-1
0.663
EDG-MED-971238d3-5
0.663
ALP-UNI-8e43a71e-12
0.661
ALP-UNI-3496895b-12
0.661
DAR-DIA-ecdbc7dd-13
0.660
MAT-POS-e6dd326d-3
0.660
MAT-POS-45b13633-3
0.660
EDJ-MED-f893e2a1-1
0.658
EDJ-MED-15e90dfc-1
0.658
MAT-POS-e6dd326d-2
0.657
MAT-POS-45b13633-2
0.657
RAL-THA-e002e396-2
0.654
RAL-THA-e002e396-1
0.654
RAL-THA-e002e396-11
0.654
JAG-UCB-706446eb-3
0.650
EDG-MED-971238d3-9
0.650
EDG-MED-971238d3-3
0.650
EDG-MED-971238d3-6
0.650
RAL-THA-58fba2bc-3
0.650
EDG-MED-ba1ac7b9-3
0.649
MAT-POS-e6dd326d-9
0.648
RAL-THA-e002e396-6
0.648
EDG-MED-ba1ac7b9-7
0.646
RAL-THA-e002e396-7
0.645
EDG-MED-ba1ac7b9-8
0.643
EDJ-MED-4c7486ba-1
0.642
EDJ-MED-4c7486ba-4
0.642
EDG-MED-70ae9412-2
0.642
KAD-UNI-8a629cb0-2
0.641
KAD-UNI-80f122c8-1
0.641
ALP-UNI-76695c4f-1
0.641
ALP-POS-67d5babe-2
0.641
KAD-UNI-8a629cb0-31
0.640
ALP-UNI-76695c4f-10
0.640
ALP-UNI-3496895b-14
0.639
ALP-UNI-8e43a71e-14
0.639
MAT-POS-e6dd326d-5
0.639
RAL-THA-e002e396-8
0.639
EDG-MED-ba1ac7b9-2
0.637
EDG-MED-ba1ac7b9-6
0.637
MAT-POS-e6dd326d-8
0.636
ALP-POS-477dc5b7-3
0.636
RAL-THA-e002e396-5
0.636
MAT-POS-e6dd326d-12
0.636
RAL-THA-e002e396-12
0.636
MAT-POS-e6dd326d-11
0.636
EDJ-MED-d203f206-28
0.634
EDG-MED-971238d3-8
0.632
EDG-MED-971238d3-7
0.632
DAR-DIA-ecdbc7dd-4
0.632
MAT-POS-e6dd326d-4
0.632
EDJ-MED-f893e2a1-8
0.632
EDJ-MED-d203f206-37
0.632
EDG-MED-ba1ac7b9-1
0.632
MAT-POS-e6dd326d-6
0.630
EDJ-MED-d203f206-26
0.629
EDJ-MED-d203f206-43
0.629
ALP-POS-9c80c481-1
0.627
EDJ-MED-d203f206-39
0.627
EDJ-MED-28ec730d-2
0.626
EDJ-MED-424a8a89-2
0.626
KAD-UNI-8a629cb0-42
0.626