Molecular Properties | |
SMILES: | CNC(=O)c1ccc2cncc(NC(=O)[C@@H]3CN([C@H](CO)C(=O)NC)Cc4ccccc43)c2c1 |
MW: | 461.21 |
Fraction sp3: | 0.28 |
HBA: | 6 |
HBD: | 4 |
Rotatable Bonds: | 6 |
TPSA: | 123.66 |
cLogP: | 1.24 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
BEN-DND-fa51d92c-1
0.810
BEN-DND-fa51d92c-17
0.758
BEN-DND-fa51d92c-12
0.752
BEN-DND-fa51d92c-10
0.750
BEN-DND-fa51d92c-23
0.732
BEN-DND-fa51d92c-14
0.667
BEN-DND-fa51d92c-13
0.654
BEN-DND-f6031113-11
0.624
BEN-DND-fa51d92c-3
0.611
BEN-DND-fa51d92c-15
0.602
BEN-DND-f6031113-2
0.564
BEN-DND-fa51d92c-18
0.562
DAR-DIA-d8bd013f-4
0.559
DAR-DIA-d8bd013f-2
0.559
EDJ-MED-c82a5324-1
0.559
BEN-DND-fa51d92c-9
0.558
BEN-DND-fa51d92c-21
0.546
BEN-DND-f6031113-17
0.544
BEN-DND-fa51d92c-4
0.543
BEN-DND-fa51d92c-22
0.541
BEN-DND-f6031113-10
0.539
BEN-DND-fa51d92c-5
0.534
BEN-DND-fa51d92c-20
0.500
BEN-DND-fa51d92c-7
0.496
BEN-DND-fa51d92c-19
0.492
BEN-DND-fa51d92c-6
0.487
BEN-DND-fa51d92c-2
0.483
MAT-POS-78ab8081-4
0.480
EDJ-MED-378a25ea-2
0.480
MAT-POS-78ab8081-3
0.476
MAT-POS-5c19d660-3
0.476
DAR-DIA-d8bd013f-10
0.472
DAR-DIA-d8bd013f-9
0.472
BEN-DND-f6031113-12
0.459
EDJ-MED-54fbebd8-2
0.451
BEN-DND-fa51d92c-16
0.445
BEN-DND-fa51d92c-8
0.442
DAR-DIA-d8bd013f-11
0.438
DAR-DIA-d8bd013f-12
0.438
EDJ-MED-54fbebd8-1
0.435
BEN-DND-f6031113-23
0.432
BEN-DND-fa51d92c-24
0.431
DAR-DIA-d8bd013f-14
0.429
DAR-DIA-d8bd013f-13
0.429
EDJ-MED-54fbebd8-3
0.419
DAR-DIA-d8bd013f-7
0.418
DAR-DIA-d8bd013f-8
0.418
BEN-DND-f6031113-1
0.415
EDJ-MED-54fbebd8-4
0.415
DAR-DIA-d8bd013f-5
0.415
DAR-DIA-d8bd013f-6
0.415
DAR-DIA-d8bd013f-1
0.413
DAR-DIA-d8bd013f-3
0.413
MAT-POS-5cd9ea36-14
0.413
EDJ-MED-139368ae-5
0.412
EDJ-MED-54fbebd8-5
0.405
EDJ-MED-28cccd0c-2
0.405
BEN-DND-f6031113-14
0.403
EDJ-MED-28cccd0c-3
0.403
EDJ-MED-139368ae-2
0.402
EDJ-MED-139368ae-3
0.397
BEN-DND-f6031113-18
0.394
MAT-POS-dd3ad2b5-2
0.393
PET-UNK-9b23ef84-2
0.393
MAT-POS-90fd5f68-20
0.391
BEN-DND-f6031113-9
0.391
BEN-DND-f6031113-13
0.391
EDJ-MED-28cccd0c-4
0.390
EDJ-MED-378a25ea-19
0.390
EDJ-MED-139368ae-4
0.388
EDJ-MED-139368ae-1
0.385
MAT-POS-dd3ad2b5-5
0.383
EDJ-MED-378a25ea-32
0.381
MAT-POS-2e8b2191-10
0.380
EDJ-MED-28cccd0c-1
0.378
EDJ-MED-841e0cf0-7
0.377
EDJ-MED-670ad2ee-10
0.377
MAT-POS-4223bc15-35
0.377
EDJ-MED-670ad2ee-9
0.377
MAT-POS-97ec4bd1-3
0.375
MAT-POS-4223bc15-18
0.375
FRA-DIA-6238d354-2
0.372
MAT-POS-4223bc15-33
0.371
MAT-POS-4223bc15-19
0.370
RAL-THA-6e4c80cf-1
0.370
MAT-POS-8293a91a-5
0.369
MAT-POS-4223bc15-23
0.369
MAT-POS-8293a91a-4
0.369
EDJ-MED-378a25ea-8
0.368
BEN-DND-f6031113-4
0.366
PET-UNK-162c14b2-2
0.366
BEN-DND-f6031113-21
0.366
EDJ-MED-009f762b-5
0.365
PET-UNK-03fd2068-3
0.364
PET-UNK-9b23ef84-3
0.364
CLI-TLC-3a13eaf2-1
0.363
EDJ-MED-670ad2ee-8
0.363
BEN-DND-f6031113-22
0.363
EDJ-MED-841e0cf0-6
0.363
EDJ-MED-670ad2ee-7
0.363