Molecular Properties | |
SMILES: | CNC(=O)[C@H](C(C)C)N1Cc2ccccc2[C@H](C(=O)Nc2cncc3ccc(C(C)(C)O)cc23)C1 |
MW: | 474.26 |
Fraction sp3: | 0.39 |
HBA: | 5 |
HBD: | 3 |
Rotatable Bonds: | 6 |
TPSA: | 94.56 |
cLogP: | 3.77 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
BEN-DND-fa51d92c-9
0.862
BEN-DND-fa51d92c-12
0.760
BEN-DND-fa51d92c-17
0.747
BEN-DND-fa51d92c-21
0.729
BEN-DND-fa51d92c-3
0.724
BEN-DND-fa51d92c-20
0.663
BEN-DND-fa51d92c-19
0.651
BEN-DND-fa51d92c-10
0.642
BEN-DND-fa51d92c-22
0.621
BEN-DND-f6031113-18
0.615
BEN-DND-fa51d92c-16
0.598
BEN-DND-f6031113-9
0.580
BEN-DND-fa51d92c-7
0.568
BEN-DND-fa51d92c-11
0.562
BEN-DND-fa51d92c-6
0.558
DAR-DIA-d8bd013f-7
0.550
DAR-DIA-d8bd013f-8
0.550
BEN-DND-f6031113-12
0.539
BEN-DND-fa51d92c-1
0.538
BEN-DND-fa51d92c-23
0.532
BEN-DND-f6031113-1
0.525
BEN-DND-fa51d92c-8
0.509
MAT-POS-97ec4bd1-3
0.509
MAT-POS-c88128cb-1
0.492
BEN-DND-fa51d92c-14
0.487
BEN-DND-fa51d92c-13
0.479
BEN-DND-fa51d92c-4
0.471
MAT-POS-c88128cb-2
0.468
DAR-DIA-d8bd013f-5
0.466
DAR-DIA-d8bd013f-6
0.466
BEN-DND-fa51d92c-5
0.463
MAT-POS-97ec4bd1-4
0.462
BEN-DND-c852c98b-3
0.446
BEN-DND-f6031113-17
0.446
MAT-POS-97ec4bd1-2
0.444
MAT-POS-5c19d660-2
0.444
EDJ-MED-54fbebd8-2
0.442
MAT-POS-97ec4bd1-1
0.441
EDJ-MED-54fbebd8-1
0.439
MAT-POS-666635d5-2
0.438
MAT-POS-83f73d0a-1
0.438
BEN-DND-fa51d92c-24
0.435
BEN-DND-d1eb1f41-10
0.435
MAT-POS-86c60949-2
0.435
BEN-DND-fa51d92c-15
0.433
EDJ-MED-28cccd0c-2
0.432
BEN-DND-f6031113-10
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
BEN-DND-f6031113-21
0.415
EDJ-MED-139368ae-5
0.415
EDJ-MED-139368ae-3
0.412
DAR-DIA-d8bd013f-13
0.410
DAR-DIA-d8bd013f-14
0.410
EDJ-MED-54fbebd8-3
0.410
EDJ-MED-54fbebd8-5
0.408
EDJ-MED-54fbebd8-4
0.407
EDJ-MED-139368ae-2
0.405
EDJ-MED-28cccd0c-4
0.405
DAR-DIA-d8bd013f-4
0.398
EDJ-MED-c82a5324-1
0.398
DAR-DIA-d8bd013f-2
0.398
DAR-DIA-d8bd013f-9
0.395
DAR-DIA-d8bd013f-10
0.395
EDJ-MED-28cccd0c-1
0.392
EDJ-MED-139368ae-4
0.392
JOH-UNI-6b98e24c-2
0.390
BEN-DND-f6031113-22
0.388
EDJ-MED-139368ae-1
0.388
BEN-DND-f6031113-11
0.386
EDJ-MED-28cccd0c-3
0.384
BEN-DND-f6031113-20
0.381
BEN-DND-f6031113-2
0.379
DAR-DIA-d8bd013f-11
0.378
DAR-DIA-d8bd013f-12
0.378
BEN-DND-a02b439d-11
0.375
BEN-DND-f6031113-19
0.375
EDJ-MED-c4e42105-3
0.372
MAT-POS-2e8b2191-10
0.372
EDJ-MED-12c4873b-3
0.372
MAT-POS-dd3ad2b5-5
0.364
FRA-DIA-6238d354-2
0.364
BEN-DND-34fc7f90-8
0.359
BEN-DND-a02b439d-15
0.359
EDJ-MED-841e0cf0-5
0.358
EDJ-MED-670ad2ee-6
0.358
EDJ-MED-670ad2ee-10
0.358
EDJ-MED-841e0cf0-7
0.358
EDJ-MED-670ad2ee-5
0.358
EDJ-MED-670ad2ee-9
0.358
BEN-DND-f6031113-7
0.357
BEN-DND-f2e727cd-6
0.356
MAT-POS-dd3ad2b5-1
0.356
PET-UNK-03fd2068-3
0.355
CLI-TLC-3a13eaf2-1
0.355
EDJ-MED-841e0cf0-6
0.355
EDJ-MED-670ad2ee-7
0.355
EDJ-MED-670ad2ee-8
0.355