Molecular Properties | |
SMILES: | CNC(=O)c1ccc2cncc(NC(=O)[C@@H]3CN([C@H](C(=O)NC)C(C)O)Cc4ccccc43)c2c1 |
MW: | 475.22 |
Fraction sp3: | 0.31 |
HBA: | 6 |
HBD: | 4 |
Rotatable Bonds: | 6 |
TPSA: | 123.66 |
cLogP: | 1.63 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
BEN-DND-fa51d92c-17
0.860
BEN-DND-fa51d92c-11
0.750
BEN-DND-fa51d92c-9
0.750
BEN-DND-fa51d92c-22
0.740
BEN-DND-fa51d92c-1
0.714
BEN-DND-fa51d92c-7
0.673
BEN-DND-fa51d92c-6
0.660
BEN-DND-fa51d92c-18
0.642
BEN-DND-f6031113-10
0.630
BEN-DND-fa51d92c-21
0.627
BEN-DND-fa51d92c-8
0.607
BEN-DND-f6031113-17
0.591
BEN-DND-fa51d92c-20
0.573
BEN-DND-fa51d92c-19
0.562
DAR-DIA-d8bd013f-5
0.559
DAR-DIA-d8bd013f-6
0.559
BEN-DND-fa51d92c-12
0.558
BEN-DND-fa51d92c-3
0.534
BEN-DND-fa51d92c-23
0.532
BEN-DND-f6031113-11
0.530
BEN-DND-f6031113-2
0.517
BEN-DND-fa51d92c-16
0.513
BEN-DND-fa51d92c-14
0.487
BEN-DND-fa51d92c-13
0.479
BEN-DND-fa51d92c-4
0.471
DAR-DIA-d8bd013f-8
0.470
DAR-DIA-d8bd013f-7
0.470
BEN-DND-fa51d92c-5
0.463
BEN-DND-f6031113-9
0.463
EDJ-MED-378a25ea-2
0.460
MAT-POS-78ab8081-4
0.460
MAT-POS-5c19d660-3
0.457
MAT-POS-78ab8081-3
0.457
BEN-DND-fa51d92c-24
0.447
EDJ-MED-54fbebd8-2
0.442
BEN-DND-f6031113-22
0.436
BEN-DND-fa51d92c-15
0.433
BEN-DND-f6031113-18
0.431
EDJ-MED-54fbebd8-1
0.426
EDJ-MED-54fbebd8-4
0.419
DAR-DIA-d8bd013f-3
0.417
DAR-DIA-d8bd013f-1
0.417
MAT-POS-5cd9ea36-14
0.417
BEN-DND-fa51d92c-2
0.416
EDJ-MED-139368ae-5
0.415
EDJ-MED-28cccd0c-2
0.408
EDJ-MED-54fbebd8-5
0.408
EDJ-MED-139368ae-2
0.405
EDJ-MED-28cccd0c-4
0.405
BEN-DND-f6031113-21
0.403
EDJ-MED-139368ae-3
0.400
BEN-DND-f6031113-7
0.400
DAR-DIA-d8bd013f-4
0.398
EDJ-MED-c82a5324-1
0.398
DAR-DIA-d8bd013f-2
0.398
EDJ-MED-54fbebd8-3
0.398
DAR-DIA-d8bd013f-9
0.395
DAR-DIA-d8bd013f-10
0.395
EDJ-MED-28cccd0c-3
0.395
BEN-DND-f6031113-6
0.394
EDJ-MED-28cccd0c-1
0.392
EDJ-MED-139368ae-4
0.392
EDJ-MED-139368ae-1
0.388
PET-UNK-9b23ef84-2
0.385
MAT-POS-dd3ad2b5-2
0.385
BEN-DND-f6031113-12
0.383
MAT-POS-90fd5f68-20
0.382
JOH-UNI-6b98e24c-2
0.379
MAT-POS-4223bc15-18
0.378
DAR-DIA-d8bd013f-11
0.378
DAR-DIA-d8bd013f-12
0.378
BEN-DND-f6031113-1
0.376
MAT-POS-dd3ad2b5-5
0.375
EDJ-MED-378a25ea-19
0.372
BEN-DND-f6031113-20
0.370
PET-UNK-162c14b2-2
0.369
PET-UNK-9b23ef84-3
0.367
BEN-DND-f6031113-19
0.364
EDJ-MED-378a25ea-32
0.364
FRA-DIA-6238d354-2
0.364
MAT-POS-2e8b2191-10
0.362
MAT-POS-4223bc15-19
0.361
RAL-THA-6e4c80cf-1
0.361
EDJ-MED-378a25ea-8
0.360
DAR-DIA-d8bd013f-13
0.360
DAR-DIA-d8bd013f-14
0.360
EDJ-MED-670ad2ee-10
0.358
EDJ-MED-841e0cf0-7
0.358
EDJ-MED-670ad2ee-9
0.358
MAT-POS-97ec4bd1-3
0.357
PET-UNK-03fd2068-3
0.355
EDJ-MED-841e0cf0-6
0.355
EDJ-MED-670ad2ee-7
0.355
EDJ-MED-670ad2ee-8
0.355
BEN-DND-f6031113-23
0.355
PET-UNK-fe31e24a-6
0.352
BEN-DND-a02b439d-11
0.352
MAT-POS-4223bc15-33
0.352
BEN-DND-f6031113-8
0.352
MAT-POS-dd3ad2b5-3
0.350