Molecular Properties | |
SMILES: | O=C1N(c2cnccc2C2CC2)CCCC12CCOc1cc(Cl)c(Cl)cc12 |
MW: | 402.09 |
Fraction sp3: | 0.43 |
HBA: | 3 |
HBD: | 0 |
Rotatable Bonds: | 2 |
TPSA: | 42.43 |
cLogP: | 5.11 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
ALP-POS-e0fe77e5-9
0.741
ALP-POS-e0fe77e5-12
0.651
ALP-POS-e0fe77e5-5
0.624
ALP-POS-e0fe77e5-4
0.596
ALP-POS-e0fe77e5-15
0.552
ALP-POS-e0fe77e5-8
0.462
MAT-POS-e20a5dfb-1
0.434
MAT-POS-e20a5dfb-2
0.434
ALP-POS-477dc5b7-5
0.434
ALP-POS-e0fe77e5-7
0.434
ALP-POS-e0fe77e5-3
0.426
ALP-POS-e0fe77e5-11
0.396
ALP-POS-e0fe77e5-10
0.383
MAT-POS-983b399a-1
0.345
ALP-POS-477dc5b7-4
0.345
EDJ-MED-159244ea-1
0.345
VLA-UNK-56836b69-2
0.315
EDG-MED-fe7487f8-12
0.312
ALP-POS-e0fe77e5-14
0.310
JOH-MSK-b735e33c-1
0.310
VLA-UNK-c65c1026-1
0.307
VLA-UNK-56836b69-3
0.304
ALP-POS-e0fe77e5-13
0.299
VLA-UNK-3a43cd95-3
0.291
JAG-UCB-f37eaa14-1
0.284
DAR-DIA-5a24bef0-11
0.284
VLA-UCB-53bdeed6-5
0.281
VLA-UCB-34f3ed0c-12
0.277
DAR-DIA-6be260fc-6
0.271
PET-UNK-f4e47ebd-21
0.269
EDJ-MED-37aac4bd-1
0.267
MAT-POS-78e1d523-3
0.267
EDJ-MED-d08626de-3
0.267
MAT-POS-78e1d523-4
0.267
EDJ-MED-d08626de-4
0.267
EDJ-MED-d08626de-5
0.267
VLA-UCB-05e51b3f-6
0.267
VLA-UCB-50c39ae8-3
0.267
BEN-BAS-c2bc0d80-3
0.261
VLA-UNK-3a43cd95-1
0.261
JAG-UCB-f37eaa14-3
0.259
VLA-UCB-53bdeed6-6
0.256
MAT-POS-932d1078-5
0.256
PET-UNK-f4e47ebd-20
0.256
EDJ-MED-37aac4bd-2
0.256
MAT-POS-932d1078-4
0.256
DAR-DIA-5a24bef0-12
0.255
PET-UNK-aa57768f-5
0.254
PET-UNK-aa57768f-11
0.254
MAT-POS-94643566-1
0.252
VLA-UCB-05e51b3f-5
0.252
VLA-UCB-50c39ae8-2
0.252
BEN-BAS-c2bc0d80-6
0.252
EDJ-MED-7587a9ee-2
0.252
PET-UNK-aa57768f-4
0.250
PET-UNK-aa57768f-10
0.250
ALP-POS-e0fe77e5-2
0.250
ALP-POS-133e7cd9-2
0.248
MAR-UCB-fd2e172f-21
0.248
ALP-POS-133e7cd9-1
0.244
PET-UNK-aa57768f-6
0.244
PET-UNK-aa57768f-12
0.244
MAT-POS-8293a91a-8
0.244
DAR-DIA-5a24bef0-3
0.242
PET-UNK-7e9559de-5
0.241
PET-UNK-7e9559de-2
0.241
PET-UNK-14142a25-2
0.240
PET-UNK-14142a25-11
0.240
ALP-POS-d054b76b-7
0.240
VLA-UCB-53bdeed6-4
0.239
VLA-UNK-56836b69-6
0.239
EDJ-MED-e9694d2b-1
0.239
ERI-UCB-9c7ec71b-2
0.239
ERI-UCB-b3e6b0c2-19
0.238
ALP-POS-95b75b4d-5
0.238
MAT-POS-bb423b95-4
0.238
LUO-POS-e1dab717-13
0.237
ERI-UCB-b3e6b0c2-18
0.237
ALP-POS-afe0272e-1
0.236
ALP-POS-df536be7-3
0.235
VLA-UNK-56836b69-4
0.235
EDJ-MED-e66f2cc5-1
0.234
BRU-THA-73c97d88-1
0.233
DAR-DIA-0f7b7cd9-9
0.233
DAR-DIA-6be260fc-5
0.231
PET-UNK-14142a25-3
0.231
LUO-POS-e1dab717-14
0.231
PET-UNK-14142a25-12
0.231
VLA-UCB-34f3ed0c-14
0.231
VLA-UNK-f702bf1c-6
0.231
EDG-MED-a20b5824-2
0.231
JAG-UCB-f37eaa14-4
0.231
VLA-UNK-f702bf1c-5
0.230
EDJ-MED-93390d0c-3
0.230
EDJ-MED-94fddcec-5
0.230
SAD-SAT-7d5528d9-6
0.230
EDJ-MED-93390d0c-4
0.228
ALP-POS-afe0272e-2
0.228
MAT-POS-be048f2c-5
0.228
MAT-POS-be048f2c-7
0.228