Molecular Properties | |
SMILES: | COc1ccccc1OCC(NC(=O)c1cc(=O)[nH]c2ccccc12)N1CCCCC1 |
MW: | 421.2 |
Fraction sp3: | 0.33 |
HBA: | 5 |
HBD: | 2 |
Rotatable Bonds: | 7 |
TPSA: | 83.66 |
cLogP: | 3.16 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
non_ring_acetal
acyclic N-C-N
DAR-DIA-8e329c92-5
0.924
DAR-DIA-8e329c92-6
0.633
DAR-DIA-8e329c92-4
0.626
DAR-DIA-8e329c92-8
0.594
MAT-POS-916a2c5a-2
0.538
MAT-UCB-70f7c0f7-4
0.480
MAT-POS-590ac91e-40
0.475
BEN-DND-7e92b6ca-2
0.474
MAT-UCB-70f7c0f7-3
0.471
ADA-UCB-b1b30a00-2
0.471
MAT-POS-590ac91e-41
0.461
MAR-UCB-f313ec4d-4
0.440
ALP-POS-3fc1724e-1
0.433
BEN-DND-7e92b6ca-13
0.430
ERI-UCB-a0b0dbcb-9
0.430
ALP-POS-05819dc4-1
0.419
ERI-UCB-a0b0dbcb-6
0.419
ALP-POS-fc6c627f-3
0.418
KRI-MAR-d2e3ef86-12
0.416
ADA-UCB-6c2cb422-8
0.402
DAR-DIA-8e329c92-10
0.394
ERI-UCB-a0b0dbcb-5
0.391
MAR-UCB-f313ec4d-1
0.388
NAU-LAT-56d5284e-1
0.388
BEN-DND-7e92b6ca-5
0.388
MAT-UCB-70f7c0f7-1
0.387
MAT-POS-590ac91e-32
0.387
MAT-POS-590ac91e-42
0.383
ERI-UCB-a0b0dbcb-8
0.383
EDJ-MED-d1cd9639-1
0.380
ADA-UCB-b1b30a00-1
0.377
BEN-DND-b89db3f2-5
0.376
EDJ-MED-edeb0d3a-1
0.376
KRI-MAR-d2e3ef86-15
0.371
MAT-POS-590ac91e-39
0.367
MAT-POS-590ac91e-38
0.367
ALP-UNI-ed5cdfd2-6
0.364
BEN-DND-7e92b6ca-4
0.364
BEN-DND-7e92b6ca-11
0.362
ALP-UNI-ed5cdfd2-4
0.362
KRI-MAR-d2e3ef86-13
0.362
NAU-LAT-56d5284e-6
0.361
NAU-LAT-56d5284e-4
0.361
BEN-DND-7e92b6ca-3
0.359
MAT-UCB-70f7c0f7-2
0.359
NAU-LAT-a5c7d7cb-7
0.358
EDJ-MED-6af13d92-3
0.358
NAU-LAT-56d5284e-7
0.358
ALP-UNI-ed5cdfd2-5
0.358
MAT-POS-54c4bf04-1
0.355
MAR-UCB-f313ec4d-5
0.355
BEN-DND-7e92b6ca-12
0.355
ERI-UCB-a0b0dbcb-2
0.352
MAT-POS-590ac91e-37
0.349
ERI-UCB-ce40166b-13
0.348
ERI-UCB-ce40166b-15
0.348
ALP-UNI-ed5cdfd2-7
0.346
MAT-POS-590ac91e-43
0.345
ERI-UCB-ce40166b-14
0.345
DAR-DIA-8e329c92-9
0.343
MAT-POS-35d3f55a-2
0.343
ALP-POS-3fc1724e-4
0.342
BEN-DND-7e92b6ca-14
0.340
ERI-UCB-a0b0dbcb-11
0.339
BEN-DND-7e92b6ca-10
0.337
KRI-MAR-d2e3ef86-5
0.337
BEN-DND-7e92b6ca-15
0.336
EDJ-MED-6af13d92-1
0.336
EDJ-MED-6af13d92-2
0.336
ALP-POS-bea7b391-1
0.336
DAR-DIA-8e329c92-13
0.336
MAT-POS-916a2c5a-4
0.333
EDJ-MED-78f964c8-1
0.333
ERI-UCB-ce40166b-18
0.333
BEN-DND-7e92b6ca-9
0.333
ERI-UCB-ce40166b-16
0.333
ALP-UNI-ed5cdfd2-8
0.333
ALP-POS-3fc1724e-2
0.331
ERI-UCB-ce40166b-17
0.331
BEN-DND-7e92b6ca-6
0.330
DAR-DIA-8e329c92-12
0.328
ERI-UCB-d6de1f3c-8
0.327
VLA-UCB-eb340134-2
0.327
JAN-GHE-82a280f8-3
0.327
ERI-UCB-d6de1f3c-1
0.327
JAN-GHE-82a280f8-1
0.324
BEN-DND-7e92b6ca-16
0.324
ERI-UCB-ce40166b-20
0.322
ERI-UCB-ce40166b-25
0.321
NAU-LAT-56d5284e-3
0.321
DAR-DIA-8e329c92-11
0.321
KRI-MAR-d2e3ef86-7
0.321
ERI-UCB-d6de1f3c-4
0.320
ERI-UCB-a0b0dbcb-1
0.319
ERI-UCB-a0b0dbcb-3
0.318
VLA-UCB-eb340134-3
0.316
MAT-POS-916a2c5a-3
0.315
ERI-UCB-a0b0dbcb-4
0.315
NAU-LAT-56d5284e-8
0.315
KRI-MAR-d2e3ef86-4
0.315