Molecular Properties | |
SMILES: | O=C1N(c2cncc3ccncc23)CCCC12CCNc1cc(Cl)c(Cl)cc12 |
MW: | 412.09 |
Fraction sp3: | 0.29 |
HBA: | 4 |
HBD: | 1 |
Rotatable Bonds: | 1 |
TPSA: | 58.12 |
cLogP: | 4.82 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
ALP-POS-e0fe77e5-14
0.750
ALP-POS-e0fe77e5-10
0.724
ALP-POS-e0fe77e5-5
0.645
ALP-POS-e0fe77e5-12
0.618
ALP-POS-e0fe77e5-8
0.571
ALP-POS-e0fe77e5-13
0.540
ALP-POS-e0fe77e5-15
0.480
ALP-POS-e0fe77e5-2
0.464
ALP-POS-e0fe77e5-4
0.448
DAR-DIA-6be260fc-5
0.438
DAR-DIA-6be260fc-6
0.407
MAT-POS-e20a5dfb-1
0.400
MAT-POS-e20a5dfb-2
0.400
ALP-POS-477dc5b7-5
0.400
ALP-POS-e0fe77e5-7
0.400
ALP-POS-e0fe77e5-6
0.396
ALP-POS-e0fe77e5-9
0.364
VLA-UNK-c65c1026-1
0.360
EDJ-MED-7587a9ee-2
0.357
PET-UNK-aa57768f-5
0.356
PET-UNK-aa57768f-11
0.356
PET-UNK-aa57768f-6
0.345
PET-UNK-aa57768f-12
0.345
JAG-UCB-f37eaa14-2
0.342
DAR-DIA-6be260fc-1
0.342
MAT-POS-a9372f04-1
0.339
PET-UNK-14142a25-2
0.339
PET-UNK-14142a25-11
0.339
ALP-POS-afe0272e-1
0.336
PET-UNK-aa57768f-4
0.336
PET-UNK-aa57768f-10
0.336
ALP-POS-133e7cd9-1
0.333
JAG-UCB-f37eaa14-5
0.331
ALP-POS-afe0272e-2
0.328
MAT-POS-983b399a-1
0.327
ALP-POS-477dc5b7-4
0.327
EDJ-MED-159244ea-1
0.327
PET-UNK-14142a25-3
0.325
LUO-POS-e1dab717-14
0.325
PET-UNK-14142a25-12
0.325
JAG-UCB-f37eaa14-1
0.325
ALP-POS-133e7cd9-2
0.323
LUO-POS-e1dab717-13
0.323
ALP-POS-ecbed2ba-20
0.322
EDJ-MED-4f704dc9-1
0.319
MIC-UNK-ea4eb352-7
0.319
EDJ-MED-611d11e7-11
0.318
ALP-UNI-8d415491-4
0.318
EDJ-MED-96f6b92c-1
0.318
EDJ-MED-94fddcec-4
0.316
EDJ-MED-d4864bdc-3
0.316
ALP-POS-41e2080f-1
0.316
MAT-POS-c74bc7b3-2
0.315
MAT-POS-c74bc7b3-1
0.315
PET-UNK-7e9559de-5
0.315
PET-UNK-7e9559de-2
0.315
VLA-UNK-56836b69-6
0.312
JAG-UCB-f37eaa14-3
0.310
ALP-POS-e0fe77e5-1
0.308
ALP-UNI-3735e77e-1
0.308
JAG-UCB-f37eaa14-6
0.308
EDJ-MED-3707c4bc-2
0.306
MAT-POS-8293a91a-8
0.304
JAG-UCB-f37eaa14-9
0.303
ALP-UNI-dbb9503d-2
0.301
PET-UNK-aa57768f-2
0.300
PET-UNK-aa57768f-8
0.300
VLA-UNK-56836b69-5
0.298
VLA-UNK-3bd6fc51-1
0.298
ALP-POS-c3a90b22-1
0.297
EDJ-MED-98c0a822-3
0.297
JAG-UCB-f37eaa14-4
0.296
EDJ-MED-accc2c4d-4
0.296
ALP-POS-ecbed2ba-13
0.295
MIC-UNK-d854bf4c-8
0.294
EDJ-MED-7587a9ee-3
0.294
ALP-POS-4483ae88-1
0.294
EDJ-MED-f9b78f78-4
0.294
JAG-UCB-f37eaa14-8
0.294
VLA-UNK-5d8210f0-2
0.294
VLA-UNK-f2612802-2
0.291
PET-UNK-aa57768f-3
0.289
PET-UNK-aa57768f-9
0.289
LUO-POS-e1dab717-19
0.289
ALP-POS-ecbed2ba-19
0.289
LUO-POS-ed2cfb03-1
0.288
JAG-UCB-f37eaa14-7
0.288
EDJ-MED-94fddcec-5
0.287
LUO-POS-ed2cfb03-2
0.287
EDJ-MED-98c0a822-1
0.287
EDJ-MED-d4864bdc-4
0.287
EDJ-MED-0d144977-5
0.287
PET-UNK-37c7074c-1
0.286
PET-UNK-37c7074c-3
0.286
VLA-UNK-5d8210f0-1
0.286
PET-UNK-94036022-3
0.286
PET-UNK-94036022-10
0.286
PET-UNK-6af7266d-3
0.286
EDJ-MED-3707c4bc-1
0.286
PET-UNK-6af7266d-1
0.286