Molecular Properties | |
SMILES: | O=C1N(c2cncc3ccccc23)C(=O)[C@@]2(CCOc3ccc(Cl)cc32)N1CN1CCNCC1 |
MW: | 477.16 |
Fraction sp3: | 0.32 |
HBA: | 6 |
HBD: | 1 |
Rotatable Bonds: | 3 |
TPSA: | 78.01 |
cLogP: | 3.2 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
non_ring_CH2O_acetal
hydantoin
acyclic N-C-N
VLA-UNK-f702bf1c-7
0.820
VLA-UNK-f702bf1c-2
0.679
VLA-UNK-f702bf1c-3
0.673
VLA-UNK-f702bf1c-1
0.667
VLA-UNK-f702bf1c-8
0.667
VLA-UNK-f702bf1c-6
0.664
VLA-UCB-34f3ed0c-14
0.664
VLA-UNK-f702bf1c-4
0.661
VLA-UNK-f702bf1c-5
0.643
BEN-BAS-c2bc0d80-7
0.641
VLA-UCB-34f3ed0c-18
0.585
VLA-UNK-ba665ac8-2
0.578
VLA-UCB-34f3ed0c-11
0.557
VLA-UNK-cf7facf1-1
0.557
VLA-UCB-29506327-1
0.557
VLA-UNK-83c3754c-2
0.542
ADA-UCB-dc2b944c-1
0.533
MAT-POS-ec6d90b7-1
0.523
MAT-POS-90505e2b-1
0.523
MAT-POS-ec6d90b7-2
0.523
VLA-UCB-34f3ed0c-17
0.520
VLA-UCB-34f3ed0c-16
0.520
VLA-UNK-ba665ac8-1
0.518
BEN-BAS-c2bc0d80-6
0.505
MAT-POS-94643566-1
0.505
VLA-UCB-05e51b3f-5
0.505
VLA-UCB-50c39ae8-2
0.505
VLA-UCB-34f3ed0c-12
0.504
EDJ-MED-159244ea-1
0.495
MAT-POS-983b399a-1
0.495
ALP-POS-477dc5b7-4
0.495
VLA-UNK-83c3754c-1
0.495
VLA-UNK-70dd90ef-4
0.495
VLA-UCB-50c39ae8-3
0.491
VLA-UCB-05e51b3f-6
0.491
JOH-MSK-b735e33c-1
0.484
DAR-DIA-0f7b7cd9-9
0.482
VLA-UNK-c65c1026-6
0.478
VLA-UNK-c65c1026-5
0.478
VLA-UNK-56836b69-3
0.474
BRU-THA-73c97d88-1
0.469
MAT-POS-e20a5dfb-2
0.466
ALP-POS-477dc5b7-5
0.466
ALP-POS-e0fe77e5-7
0.466
MAT-POS-e20a5dfb-1
0.466
DAR-DIA-0f7b7cd9-8
0.465
VLA-UNK-c65c1026-2
0.465
JAG-UCB-f37eaa14-3
0.464
BEN-BAS-c2bc0d80-3
0.461
DAR-DIA-b80f1cd7-14
0.453
DAR-DIA-b80f1cd7-9
0.449
EDJ-MED-159244ea-3
0.447
MAT-POS-983b399a-3
0.447
VLA-UNK-c65c1026-1
0.440
EDJ-MED-159244ea-2
0.439
MAT-POS-983b399a-2
0.439
DAR-DIA-b80f1cd7-12
0.437
VLA-UNK-3a43cd95-1
0.436
EDJ-MED-24007d8a-1
0.435
EDJ-MED-24007d8a-2
0.433
DAR-DIA-b80f1cd7-13
0.432
DAR-DIA-b80f1cd7-10
0.429
DAR-DIA-b80f1cd7-11
0.429
EDJ-MED-dbcb2afb-1
0.423
EDJ-MED-cbbe2dbb-3
0.417
EDJ-MED-cbbe2dbb-1
0.417
MIC-UNK-7b6fe9e8-1
0.417
RAL-THA-e002e396-10
0.415
ED_-GRI-5b13fbe2-65
0.415
VLA-UNK-56836b69-2
0.414
EDJ-MED-cbbe2dbb-4
0.411
EDJ-MED-cbbe2dbb-2
0.410
DAR-DIA-b80f1cd7-4
0.410
VLA-UNK-3a43cd95-3
0.408
MAT-POS-ddfe83c6-5
0.408
EDJ-MED-a6bd6de0-1
0.408
EDJ-MED-b0f3342b-1
0.408
EDJ-MED-3af0740c-8
0.407
DAR-DIA-b80f1cd7-6
0.407
DAR-DIA-b80f1cd7-7
0.407
VLA-UNK-70dd90ef-3
0.405
DAR-DIA-ecdbc7dd-13
0.405
MAT-POS-2bb0cf2b-1
0.403
MAT-POS-45b13633-1
0.403
EDG-MED-971238d3-5
0.403
MAT-POS-e6dd326d-1
0.403
DAR-DIA-b80f1cd7-8
0.403
EDJ-MED-7587a9ee-1
0.402
MAT-POS-2e8b2191-8
0.402
ED_-GRI-5b13fbe2-31
0.401
ED_-GRI-5b13fbe2-27
0.400
DAR-DIA-b80f1cd7-3
0.398
DAR-DIA-ecdbc7dd-4
0.398
ERI-UCB-b3e6b0c2-18
0.395
DAR-DIA-b80f1cd7-5
0.395
EDJ-MED-d4864bdc-3
0.395
ALP-POS-41e2080f-1
0.395
VLA-UNK-3a43cd95-2
0.395
YVE-CNR-7d92d73e-1
0.395
EDJ-MED-94fddcec-4
0.395