Molecular Properties | |
SMILES: | O=C1N(c2cncc3ccccc23)CCCC12CCNc1cc(Cl)c(Cl)cc12 |
MW: | 411.09 |
Fraction sp3: | 0.27 |
HBA: | 3 |
HBD: | 1 |
Rotatable Bonds: | 1 |
TPSA: | 45.23 |
cLogP: | 5.42 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
ALP-POS-e0fe77e5-13
0.750
ALP-POS-e0fe77e5-11
0.724
ALP-POS-e0fe77e5-4
0.634
DAR-DIA-6be260fc-5
0.606
ALP-POS-e0fe77e5-12
0.600
DAR-DIA-6be260fc-6
0.583
MAT-POS-e20a5dfb-2
0.556
ALP-POS-e0fe77e5-7
0.556
ALP-POS-477dc5b7-5
0.556
MAT-POS-e20a5dfb-1
0.556
ALP-POS-e0fe77e5-14
0.540
VLA-UNK-c65c1026-1
0.525
EDJ-MED-7587a9ee-2
0.515
PET-UNK-aa57768f-5
0.495
PET-UNK-aa57768f-11
0.495
DAR-DIA-6be260fc-1
0.490
JAG-UCB-f37eaa14-2
0.490
MAT-POS-a9372f04-1
0.490
ALP-POS-133e7cd9-1
0.481
PET-UNK-aa57768f-6
0.481
PET-UNK-aa57768f-12
0.481
EDJ-MED-96f6b92c-1
0.480
PET-UNK-14142a25-11
0.473
PET-UNK-14142a25-2
0.473
ALP-POS-afe0272e-1
0.472
ALP-POS-e0fe77e5-15
0.466
JAG-UCB-f37eaa14-1
0.466
PET-UNK-aa57768f-4
0.465
PET-UNK-aa57768f-10
0.465
LUO-POS-e1dab717-13
0.464
JAG-UCB-f37eaa14-5
0.464
ALP-POS-afe0272e-2
0.463
ALP-POS-133e7cd9-2
0.461
ALP-UNI-3735e77e-1
0.458
ALP-POS-e0fe77e5-1
0.458
ALP-POS-e0fe77e5-5
0.457
EDJ-MED-94fddcec-4
0.456
ALP-POS-41e2080f-1
0.456
EDJ-MED-159244ea-1
0.456
EDJ-MED-d4864bdc-3
0.456
ALP-POS-477dc5b7-4
0.456
MAT-POS-983b399a-1
0.456
ALP-UNI-dbb9503d-2
0.455
PET-UNK-14142a25-3
0.452
LUO-POS-e1dab717-14
0.452
PET-UNK-14142a25-12
0.452
PET-UNK-7e9559de-2
0.452
PET-UNK-7e9559de-5
0.452
JAG-UCB-f37eaa14-3
0.451
JAG-UCB-f37eaa14-6
0.440
JAG-UCB-f37eaa14-9
0.435
EDJ-MED-3707c4bc-2
0.434
ALP-POS-ecbed2ba-20
0.431
MAT-POS-8695a11f-1
0.429
MAT-POS-d8472c4f-1
0.429
YVE-CNR-132fc2df-1
0.429
MAT-POS-8695a11f-3
0.429
VLA-UNK-3bd6fc51-1
0.427
EDJ-MED-7587a9ee-3
0.426
ALP-POS-4483ae88-1
0.426
EDJ-MED-f9b78f78-4
0.426
VLA-UNK-56836b69-5
0.423
JAG-UCB-f37eaa14-4
0.421
PET-UNK-c9c1e0d8-3
0.420
ALP-POS-ce760d3f-8
0.418
PET-UNK-aa57768f-2
0.418
LUO-POS-e1dab717-19
0.418
PET-UNK-aa57768f-8
0.418
VLA-UNK-5d8210f0-2
0.417
JAG-UCB-f37eaa14-8
0.417
ALP-UNI-dbb9503d-1
0.416
ALP-POS-ecbed2ba-13
0.415
LUO-POS-ed2cfb03-2
0.414
VLA-UNK-f2612802-2
0.414
MIC-UNK-d854bf4c-8
0.413
JAG-UCB-f37eaa14-7
0.412
EDJ-MED-8bb691af-4
0.411
LUO-POS-868e8996-11
0.411
LUO-POS-868e8996-12
0.411
MAT-POS-c7726e07-5
0.411
MAT-POS-c7726e07-6
0.411
ALP-POS-ecbed2ba-19
0.410
PET-UNK-94036022-10
0.409
VLA-UNK-5d8210f0-1
0.409
EDJ-MED-accc2c4d-4
0.409
EDJ-MED-3707c4bc-1
0.409
PET-UNK-94036022-3
0.409
EDJ-MED-98c0a822-1
0.407
ALP-POS-c3a90b22-1
0.407
EDJ-MED-98c0a822-3
0.407
MIC-UNK-ea4eb352-7
0.406
EDJ-MED-4f704dc9-1
0.406
PET-UNK-aa57768f-3
0.405
PET-UNK-aa57768f-9
0.405
EDJ-MED-cc48ee33-3
0.405
VLA-UNK-61877630-5
0.405
VLA-UNK-8e615992-2
0.405
ALP-POS-c3a90b22-2
0.405
MAT-POS-c74bc7b3-1
0.404
MAT-POS-c74bc7b3-2
0.404