Molecular Properties | |
SMILES: | COc1cc(Cl)cc(N(CCC2CCCCC2)C(=O)Nc2cc(=O)[nH]c3ccccc23)c1 |
MW: | 453.18 |
Fraction sp3: | 0.36 |
HBA: | 3 |
HBD: | 2 |
Rotatable Bonds: | 6 |
TPSA: | 74.43 |
cLogP: | 6.2 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
MAT-UCB-93f6aed8-2
0.705
MAT-UCB-70f7c0f7-5
0.677
MAT-POS-136e7878-2
0.584
MAT-POS-53907a1c-3
0.517
MAR-UCB-ad2ff052-3
0.496
DAR-DIA-1d7f034a-1
0.496
MAT-POS-3b92565d-5
0.495
ALF-EVA-650655fc-3
0.487
ALF-EVA-650655fc-2
0.470
MAT-POS-53907a1c-2
0.464
ALF-EVA-650655fc-1
0.448
ALF-EVA-650655fc-5
0.445
MAT-POS-3b92565d-6
0.429
VLA-UCB-05e51b3f-14
0.420
EDJ-MED-c314995a-1
0.420
ALF-EVA-650655fc-4
0.414
ALF-EVA-650655fc-6
0.413
ALF-EVA-650655fc-7
0.411
ALF-EVA-650655fc-8
0.406
MAT-POS-e1b5ac6b-2
0.398
MAT-POS-3b92565d-4
0.398
MAT-POS-136e7878-1
0.396
NAU-LAT-a5c7d7cb-9
0.394
MIC-UNK-cdc2493e-1
0.389
RAY-UNI-5365d7e5-1
0.380
ADA-UCB-dc2b944c-2
0.380
MAT-POS-e1b5ac6b-1
0.375
ROB-UNI-daaf9793-1
0.375
DAR-DIA-667e571f-7
0.370
ADA-UCB-6c2cb422-8
0.367
FRA-DIA-e29753f2-1
0.365
JAG-UCB-c61058a9-45
0.365
VLA-UCB-05e51b3f-18
0.365
BEN-DND-b89db3f2-1
0.365
VLA-UCB-50c39ae8-11
0.365
NAU-LAT-b7d8c353-3
0.365
MAR-UCB-f313ec4d-1
0.364
NAU-LAT-30527ac5-3
0.363
ADA-UCB-6c2cb422-11
0.361
ADA-UCB-dc2b944c-17
0.358
ADA-UCB-dc2b944c-3
0.358
JOR-UNI-2fc98d0b-12
0.357
NAU-LAT-30527ac5-6
0.355
FRA-DIA-0fa076fe-3
0.351
ADA-UCB-6c2cb422-10
0.350
FRA-DIA-0fa076fe-4
0.348
ALP-POS-ddb41b15-10
0.336
ALP-POS-ddb41b15-4
0.328
MAT-POS-173a45da-1
0.328
ALP-POS-3fc1724e-7
0.325
MAR-UCB-ad2ff052-2
0.325
MIC-UNK-bcd487e9-2
0.317
ERI-UCB-ce40166b-18
0.315
JOR-UNI-61e7b1d5-18
0.314
MIC-UNK-ea979c74-4
0.313
ALP-POS-ddb41b15-2
0.307
VLA-UCB-34f3ed0c-2
0.306
ALP-POS-fc6c627f-3
0.304
ALP-POS-3fc1724e-2
0.302
ERI-UCB-ce40166b-17
0.302
JAN-GHE-82a280f8-3
0.298
MIC-UNK-cdc2493e-15
0.296
ALP-POS-3fc1724e-5
0.295
ERI-UCB-d6de1f3c-3
0.295
PET-UNK-a17c93d1-1
0.294
ERI-UCB-ce40166b-14
0.294
JAG-UCB-c61058a9-46
0.291
MAR-UCB-ad2ff052-1
0.289
MIC-UNK-bcd487e9-3
0.289
DAR-DIA-8e329c92-10
0.288
VLA-UCB-34f3ed0c-6
0.288
ERI-UCB-ce40166b-13
0.286
MIC-UNK-cdc2493e-2
0.286
VLA-UCB-05e51b3f-12
0.284
VLA-UCB-50c39ae8-9
0.284
JOR-UNI-61e7b1d5-19
0.283
JOR-UNI-2fc98d0b-8
0.283
RYA-UNI-8a7f7a0d-1
0.282
BEN-DND-7e92b6ca-11
0.282
KRI-MAR-d2e3ef86-13
0.282
NAU-LAT-a5c7d7cb-7
0.280
ERI-UCB-a0b0dbcb-1
0.279
ALP-POS-05819dc4-1
0.279
EDJ-MED-d1cd9639-1
0.279
VLA-UCB-50c39ae8-10
0.277
DAR-DIA-6a508060-9
0.277
VLA-UCB-05e51b3f-13
0.277
BEN-DND-7e92b6ca-12
0.277
MAR-UCB-f313ec4d-5
0.277
EDJ-MED-edeb0d3a-1
0.276
ERI-UCB-a0b0dbcb-11
0.276
BEN-DND-b89db3f2-5
0.276
ADA-UCB-b1b30a00-2
0.276
MAT-POS-3b92565d-2
0.276
RAL-THA-2d450e86-18
0.276
ALP-POS-3b848b35-1
0.276
ALP-POS-3b848b35-4
0.276
MIC-UNK-c66144cb-3
0.276
JAG-UCB-c37fbdcd-1
0.274
NAU-LAT-56d5284e-6
0.273