Molecular Properties | |
SMILES: | COc1ccccc1CN[C@H](C(=O)Nc1cc(=O)[nH]c2ccccc12)c1cccc(Cl)c1 |
MW: | 447.13 |
Fraction sp3: | 0.12 |
HBA: | 4 |
HBD: | 3 |
Rotatable Bonds: | 7 |
TPSA: | 83.22 |
cLogP: | 4.66 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
ADA-UCB-6c2cb422-11
0.636
ADA-UCB-6c2cb422-8
0.569
MAT-POS-3b92565d-4
0.500
MAT-POS-e1b5ac6b-2
0.500
ROB-UNI-daaf9793-1
0.479
MAT-POS-e1b5ac6b-1
0.479
MAT-POS-3b92565d-5
0.455
MAR-UCB-f313ec4d-1
0.431
NAU-LAT-a5c7d7cb-9
0.423
MAT-POS-3b92565d-6
0.393
NAU-LAT-30527ac5-3
0.389
ALP-POS-ddb41b15-1
0.385
MAT-UCB-93f6aed8-2
0.374
NAU-LAT-30527ac5-6
0.368
FRA-DIA-0fa076fe-3
0.364
FRA-DIA-0fa076fe-4
0.361
ALP-POS-fc6c627f-3
0.359
MAT-UCB-93f6aed8-1
0.350
ALP-POS-05819dc4-1
0.345
MAT-POS-d8472c4f-2
0.344
VLA-UCB-05e51b3f-18
0.342
VLA-UCB-50c39ae8-11
0.342
NAU-LAT-b7d8c353-3
0.342
JAG-UCB-c61058a9-45
0.342
BEN-DND-b89db3f2-1
0.342
FRA-DIA-e29753f2-1
0.342
DAR-DIA-8e329c92-6
0.339
MAR-UCB-f313ec4d-4
0.336
EDJ-MED-cf4b0d25-4
0.327
ADA-UCB-6c2cb422-9
0.325
EDJ-MED-ee07cf00-16
0.323
ALP-POS-3fc1724e-1
0.322
BEN-DND-b89db3f2-5
0.319
EDJ-MED-edeb0d3a-1
0.319
JAN-GHE-82a280f8-3
0.319
ALP-POS-ddb41b15-4
0.317
MAT-POS-916a2c5a-2
0.315
DAR-DIA-8e329c92-4
0.313
MAT-UCB-70f7c0f7-5
0.310
MAT-UCB-70f7c0f7-4
0.310
DAR-DIA-8e329c92-10
0.310
JIN-POS-6dc588a4-5
0.308
EDJ-MED-cf4b0d25-5
0.304
BEN-DND-7e92b6ca-2
0.304
EDJ-MED-cf4b0d25-3
0.303
ALP-POS-ddb41b15-3
0.303
DAR-DIA-8e329c92-5
0.303
EDJ-MED-ee07cf00-1
0.302
DAR-DIA-8e329c92-8
0.302
NAU-LAT-a5c7d7cb-7
0.301
EDJ-MED-cf4b0d25-2
0.301
VLA-UNK-9a7dc93f-7
0.300
EDJ-MED-ee07cf00-15
0.300
EDJ-MED-ee07cf00-18
0.300
MAT-POS-54c4bf04-4
0.299
EDJ-MED-d1cd9639-1
0.299
EDJ-MED-ee07cf00-8
0.299
EDJ-MED-ee07cf00-13
0.298
MAT-POS-a13804f0-1
0.298
JAN-GHE-82a280f8-2
0.297
MAT-UCB-70f7c0f7-3
0.297
ADA-UCB-b1b30a00-2
0.297
ALP-POS-ddb41b15-2
0.296
JAG-UCB-c37fbdcd-1
0.294
DAR-DIA-8e329c92-7
0.293
EDJ-MED-ee07cf00-4
0.293
EDJ-MED-ee07cf00-5
0.292
ERI-UCB-a0b0dbcb-9
0.292
BEN-DND-7e92b6ca-13
0.292
EDJ-MED-ee07cf00-2
0.292
EDJ-MED-ee07cf00-3
0.292
ALP-POS-75715966-3
0.292
ERI-UCB-a0b0dbcb-8
0.291
NAU-LAT-56d5284e-2
0.289
JAG-UCB-c37fbdcd-2
0.289
ERI-UCB-a0b0dbcb-5
0.289
EDJ-MED-ee07cf00-12
0.289
EDJ-MED-ee07cf00-6
0.289
ERI-UCB-a0b0dbcb-6
0.288
EDJ-MED-ee07cf00-7
0.288
EDJ-MED-ee07cf00-9
0.288
VLA-UCB-eb340134-3
0.286
EDJ-MED-ee07cf00-17
0.286
EDJ-MED-cf4b0d25-1
0.285
EDJ-MED-ee07cf00-10
0.285
ERI-UCB-d6de1f3c-1
0.284
NAU-LAT-56d5284e-8
0.284
ERI-UCB-a0b0dbcb-12
0.284
MAK-UNK-ffc90da7-7
0.283
ERI-UCB-a0b0dbcb-2
0.283
NAU-LAT-56d5284e-6
0.282
ALP-POS-19e898d3-1
0.281
DAR-DIA-53551c05-18
0.281
JAN-GHE-83b26c96-6
0.280
ALP-POS-3fc1724e-4
0.280
VLA-UCB-eb340134-1
0.280
NAU-LAT-56d5284e-3
0.280
MAT-POS-590ac91e-42
0.280
EDJ-MED-ee07cf00-14
0.279
RUB-POS-1325a9ea-9
0.279