Molecular Properties | |
SMILES: | COc1cc(Cl)c(Cl)c2c1N(C(=O)Nc1cncc3ccc(C4CC4)cc13)CC2 |
MW: | 427.09 |
Fraction sp3: | 0.27 |
HBA: | 3 |
HBD: | 1 |
Rotatable Bonds: | 3 |
TPSA: | 54.46 |
cLogP: | 6.02 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
ALF-EVA-5b152d2f-7
0.377
ALF-EVA-0b412456-8
0.364
ALF-EVA-82cf4849-13
0.352
EDJ-MED-611d11e7-9
0.328
MAT-POS-96f51285-3
0.328
BEN-DND-f2e727cd-3
0.327
JUL-TUD-06b2044f-54
0.325
MAT-POS-ec6d90b7-6
0.319
MAT-POS-96f51285-6
0.319
EDJ-MED-611d11e7-8
0.319
BEN-DND-f2e727cd-2
0.316
ERI-UCB-b3e6b0c2-9
0.315
MAT-POS-f9802937-7
0.314
RAL-THA-05e671eb-19
0.314
EDJ-MED-e4b030d8-7
0.314
DAR-DIA-6a508060-4
0.314
MAT-POS-43fe65f4-1
0.314
PET-UNK-8df914d1-1
0.312
EDJ-MED-00c1612e-1
0.312
PET-UNK-b38839dc-17
0.311
EDJ-MED-1b5395f9-1
0.309
EDJ-MED-1b5395f9-3
0.309
EDJ-MED-1b5395f9-2
0.309
ALF-EVA-0b412456-2
0.309
DAR-DIA-6a508060-8
0.308
BEN-DND-f2e727cd-1
0.307
ERI-UCB-b3e6b0c2-8
0.306
MAT-POS-90fd5f68-34
0.306
ALP-POS-f1807566-2
0.306
PET-UNK-b38839dc-5
0.306
PET-UNK-fe31e24a-1
0.306
JUL-TUD-06b2044f-113
0.304
MAT-POS-90fd5f68-32
0.303
PET-UNK-fe31e24a-5
0.303
JUL-TUD-06b2044f-45
0.302
PET-UNK-f4e47ebd-7
0.298
PET-UNK-fe31e24a-3
0.298
PET-UNK-fe31e24a-7
0.298
ERI-UCB-b3e6b0c2-7
0.298
UNK-UNK-2ede4078-34
0.298
MAT-POS-bbbbc21a-1
0.297
MAT-POS-3b92565d-1
0.297
RAL-THA-2d450e86-29
0.297
PET-UNK-b78139fa-16
0.297
DAR-DIA-0587064e-17
0.296
RIT-AID-50eb7195-1
0.295
PET-UNK-b38839dc-2
0.295
MAK-UNK-8be7dca9-7
0.294
RAL-THA-05e671eb-23
0.293
PET-UNK-b38839dc-14
0.293
PET-UNK-2c6614b6-2
0.293
MAT-POS-90fd5f68-39
0.292
MAT-POS-90fd5f68-37
0.291
MAT-POS-90fd5f68-26
0.291
PET-UNK-1b92fa34-8
0.290
ALP-POS-ce760d3f-6
0.289
MAT-POS-90fd5f68-33
0.289
RUB-POS-1325a9ea-10
0.289
MAT-POS-90fd5f68-19
0.288
MAT-POS-3b92565d-2
0.288
RAL-THA-2d450e86-18
0.288
ALP-POS-3b848b35-1
0.288
PET-UNK-b38839dc-16
0.288
ALF-EVA-0b412456-1
0.287
ALF-EVA-82cf4849-4
0.287
DAR-DIA-0d514e7d-2
0.287
DAR-DIA-0d514e7d-1
0.287
RAL-THA-4aa06b95-3
0.287
PET-UNK-1b92fa34-6
0.287
PET-UNK-b38839dc-11
0.287
MAT-POS-90fd5f68-31
0.286
MAT-POS-ec6d90b7-7
0.286
PET-UNK-b38839dc-8
0.286
EDJ-MED-611d11e7-6
0.286
MAT-POS-96f51285-5
0.286
PET-UNK-b38839dc-29
0.286
VLA-UNK-8e76d113-4
0.286
EDJ-MED-2791eece-8
0.285
EDJ-MED-b774e9fe-3
0.285
PET-UNK-f4e47ebd-3
0.285
PET-UNK-03fd2068-7
0.285
PET-UNK-4b4f2bb7-6
0.285
MAT-POS-96f51285-4
0.285
EDJ-MED-611d11e7-3
0.285
RAL-THA-2d450e86-11
0.284
BEN-DND-a88ffd65-6
0.283
ALP-POS-966f8da6-2
0.283
EDG-MED-5d232de5-3
0.283
EDG-MED-5d232de5-4
0.283
RAL-THA-c11c1343-1
0.283
RAL-THA-05e671eb-14
0.283
MAT-POS-90fd5f68-20
0.283
EDJ-MED-611d11e7-7
0.282
PET-UNK-b38839dc-4
0.282
MAT-POS-96f51285-1
0.282
MAT-POS-24589f88-1
0.282
ROB-UNI-6ee2df8c-1
0.282
MAK-UNK-8be7dca9-4
0.281
EDJ-MED-946e547c-1
0.281
RAL-THA-05e671eb-30
0.281