Molecular Properties | |
SMILES: | O=C1N(c2cncc3ccccc23)CCCC12CCOc1cc(Cl)c(Cl)cc12 |
MW: | 412.07 |
Fraction sp3: | 0.27 |
HBA: | 3 |
HBD: | 0 |
Rotatable Bonds: | 1 |
TPSA: | 42.43 |
cLogP: | 5.39 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
MAT-POS-e20a5dfb-2
0.733
ALP-POS-e0fe77e5-7
0.733
MAT-POS-e20a5dfb-1
0.733
ALP-POS-477dc5b7-5
0.733
ALP-POS-e0fe77e5-5
0.722
ALP-POS-e0fe77e5-10
0.634
EDJ-MED-159244ea-1
0.600
MAT-POS-983b399a-1
0.600
ALP-POS-477dc5b7-4
0.600
ALP-POS-e0fe77e5-6
0.596
VLA-UNK-c65c1026-1
0.577
ALP-POS-e0fe77e5-13
0.545
VLA-UNK-56836b69-2
0.531
JAG-UCB-f37eaa14-1
0.530
ALP-POS-e0fe77e5-8
0.529
DAR-DIA-6be260fc-6
0.510
VLA-UNK-56836b69-3
0.510
JAG-UCB-f37eaa14-3
0.500
EDJ-MED-7587a9ee-2
0.491
VLA-UNK-3a43cd95-3
0.490
PET-UNK-aa57768f-5
0.486
PET-UNK-aa57768f-11
0.486
ALP-POS-133e7cd9-1
0.473
PET-UNK-aa57768f-6
0.473
PET-UNK-aa57768f-12
0.473
PET-UNK-aa57768f-4
0.470
PET-UNK-aa57768f-10
0.470
ALP-POS-133e7cd9-2
0.466
PET-UNK-14142a25-2
0.464
PET-UNK-14142a25-11
0.464
LUO-POS-e1dab717-13
0.456
EDJ-MED-96f6b92c-1
0.455
VLA-UNK-3a43cd95-1
0.453
ALP-POS-afe0272e-1
0.450
ALP-POS-e0fe77e5-11
0.448
EDJ-MED-d4864bdc-3
0.448
EDJ-MED-94fddcec-4
0.448
ALP-POS-41e2080f-1
0.448
ALP-UNI-dbb9503d-2
0.447
PET-UNK-14142a25-3
0.444
PET-UNK-7e9559de-5
0.444
PET-UNK-14142a25-12
0.444
LUO-POS-e1dab717-14
0.444
PET-UNK-7e9559de-2
0.444
VLA-UCB-05e51b3f-6
0.444
VLA-UCB-50c39ae8-3
0.444
DAR-DIA-6be260fc-5
0.443
JOH-MSK-b735e33c-1
0.442
ALP-POS-afe0272e-2
0.441
BEN-BAS-c2bc0d80-3
0.439
MAT-POS-a9372f04-1
0.437
ALP-POS-e0fe77e5-1
0.434
ALP-UNI-3735e77e-1
0.434
DAR-DIA-0f7b7cd9-9
0.434
ALP-POS-e0fe77e5-9
0.434
VLA-UNK-3bd6fc51-1
0.432
VLA-UCB-34f3ed0c-12
0.431
MAT-POS-94643566-1
0.430
BEN-BAS-c2bc0d80-6
0.430
VLA-UCB-05e51b3f-5
0.430
VLA-UCB-50c39ae8-2
0.430
DAR-DIA-6be260fc-1
0.425
EDJ-MED-159244ea-3
0.425
MAT-POS-983b399a-3
0.425
JAG-UCB-f37eaa14-2
0.425
MAT-POS-d8472c4f-1
0.420
MAT-POS-8695a11f-3
0.420
MAT-POS-8695a11f-1
0.420
ALP-POS-4483ae88-1
0.418
EDJ-MED-f9b78f78-4
0.418
JAG-UCB-f37eaa14-7
0.417
JAG-UCB-f37eaa14-5
0.417
JAG-UCB-f37eaa14-9
0.414
ALP-POS-ecbed2ba-20
0.411
PET-UNK-aa57768f-2
0.411
PET-UNK-aa57768f-8
0.411
LUO-POS-e1dab717-19
0.411
VLA-UNK-5d8210f0-2
0.410
ALP-UNI-dbb9503d-1
0.408
JAG-UCB-f37eaa14-6
0.407
EDJ-MED-7587a9ee-3
0.405
ALP-UNI-58319883-2
0.404
PET-UNK-431b3bfb-1
0.404
VLA-UNK-3a43cd95-4
0.404
EDJ-MED-8bb691af-4
0.404
LUO-POS-868e8996-12
0.404
MAT-POS-c7726e07-6
0.404
MAT-POS-c7726e07-5
0.404
LUO-POS-868e8996-11
0.404
EDJ-MED-0d144977-3
0.403
EDJ-MED-cc48ee33-7
0.403
MAT-POS-e75f6e44-3
0.403
PET-UNK-37c7074c-1
0.402
PET-UNK-37c7074c-3
0.402
PET-UNK-37c7074c-2
0.402
PET-UNK-37c7074c-4
0.402
JAG-UCB-f37eaa14-4
0.402
VLA-UNK-61877630-8
0.402
VLA-UNK-e334495f-2
0.402
ALP-POS-c3a90b22-1
0.400