Molecular Properties | |
SMILES: | O=C1N(c2cncc3ccncc23)CCCC12CCOc1cc(Cl)c(Cl)cc12 |
MW: | 413.07 |
Fraction sp3: | 0.29 |
HBA: | 4 |
HBD: | 0 |
Rotatable Bonds: | 1 |
TPSA: | 55.32 |
cLogP: | 4.78 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
ALP-POS-e0fe77e5-8
0.744
ALP-POS-e0fe77e5-4
0.722
ALP-POS-e0fe77e5-11
0.645
ALP-POS-e0fe77e5-6
0.624
ALP-POS-e0fe77e5-14
0.554
ALP-POS-e0fe77e5-7
0.539
MAT-POS-e20a5dfb-1
0.539
MAT-POS-e20a5dfb-2
0.539
ALP-POS-477dc5b7-5
0.539
ALP-POS-e0fe77e5-9
0.471
ALP-POS-e0fe77e5-10
0.457
EDJ-MED-159244ea-1
0.443
ALP-POS-477dc5b7-4
0.443
MAT-POS-983b399a-1
0.443
ALP-POS-e0fe77e5-2
0.436
VLA-UNK-c65c1026-1
0.400
ALP-POS-e0fe77e5-13
0.389
ALP-POS-e0fe77e5-12
0.387
JAG-UCB-f37eaa14-1
0.375
VLA-UNK-56836b69-2
0.373
VLA-UNK-56836b69-3
0.372
DAR-DIA-6be260fc-6
0.360
VLA-UNK-3a43cd95-3
0.357
PET-UNK-f4e47ebd-20
0.353
JAG-UCB-f37eaa14-3
0.348
PET-UNK-aa57768f-5
0.347
PET-UNK-aa57768f-11
0.347
MAT-POS-8293a91a-8
0.342
PET-UNK-aa57768f-10
0.339
PET-UNK-aa57768f-4
0.339
JOH-MSK-b735e33c-1
0.338
EDJ-MED-7587a9ee-2
0.336
PET-UNK-aa57768f-6
0.336
PET-UNK-aa57768f-12
0.336
PET-UNK-14142a25-11
0.331
PET-UNK-14142a25-2
0.331
VLA-UCB-34f3ed0c-12
0.331
VLA-UCB-05e51b3f-6
0.331
VLA-UCB-50c39ae8-3
0.331
ALP-POS-e0fe77e5-15
0.328
ALP-POS-133e7cd9-2
0.326
ALP-POS-133e7cd9-1
0.325
BEN-BAS-c2bc0d80-3
0.325
PET-UNK-14142a25-3
0.318
LUO-POS-e1dab717-14
0.318
PET-UNK-14142a25-12
0.318
ALP-POS-afe0272e-1
0.317
VLA-UCB-05e51b3f-5
0.316
VLA-UCB-50c39ae8-2
0.316
BEN-BAS-c2bc0d80-6
0.316
MAT-POS-94643566-1
0.316
DAR-DIA-6be260fc-5
0.316
LUO-POS-e1dab717-13
0.315
VLA-UNK-3a43cd95-1
0.314
MAT-POS-78e1d523-4
0.310
EDJ-MED-d08626de-4
0.310
EDJ-MED-37aac4bd-1
0.310
EDJ-MED-d08626de-3
0.310
MAT-POS-78e1d523-3
0.310
EDJ-MED-d08626de-5
0.310
ALP-POS-afe0272e-2
0.309
EDJ-MED-37aac4bd-2
0.308
MAT-POS-932d1078-5
0.308
MAT-POS-932d1078-4
0.308
EDJ-MED-94fddcec-4
0.308
ALP-POS-41e2080f-1
0.308
PET-UNK-7e9559de-2
0.308
PET-UNK-7e9559de-5
0.308
EDJ-MED-d4864bdc-3
0.308
ALP-POS-ecbed2ba-20
0.303
EDJ-MED-cc48ee33-7
0.302
EDJ-MED-0d144977-3
0.302
JAG-UCB-f37eaa14-5
0.302
VLA-UNK-3bd6fc51-1
0.301
PET-UNK-37c7074c-1
0.299
PET-UNK-37c7074c-3
0.299
MAT-POS-983b399a-3
0.299
DAR-DIA-6be260fc-1
0.299
JAG-UCB-f37eaa14-2
0.299
EDJ-MED-159244ea-3
0.299
EDJ-MED-96f6b92c-1
0.298
DAR-DIA-0f7b7cd9-9
0.297
MAT-POS-a9372f04-1
0.296
EDJ-MED-611d11e7-10
0.294
PET-UNK-f4e47ebd-17
0.294
MAT-POS-a5ef2d74-3
0.294
ALP-UNI-dbb9503d-2
0.293
PET-UNK-aa57768f-2
0.293
PET-UNK-aa57768f-8
0.293
JAG-UCB-f37eaa14-7
0.291
EDJ-MED-94fddcec-5
0.290
EDJ-MED-98c0a822-3
0.290
EDJ-MED-d4864bdc-4
0.290
ALP-POS-c3a90b22-1
0.290
PET-UNK-f4e47ebd-21
0.289
PET-UNK-37c7074c-2
0.289
PET-UNK-37c7074c-4
0.289
ALP-POS-e0fe77e5-1
0.288
ALP-UNI-3735e77e-1
0.288
EDG-MED-fe7487f8-12
0.287