Molecular Properties | |
SMILES: | CNC(=O)[C@H](CO)N1C[C@@H](C(=O)Nc2cncc3ccc(C(C)(C)O)cc23)c2ccccc2C1=O |
MW: | 476.21 |
Fraction sp3: | 0.31 |
HBA: | 6 |
HBD: | 4 |
Rotatable Bonds: | 6 |
TPSA: | 131.86 |
cLogP: | 1.75 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
BEN-DND-f6031113-1
0.824
BEN-DND-f6031113-11
0.755
BEN-DND-f6031113-18
0.755
BEN-DND-f6031113-9
0.748
BEN-DND-f6031113-23
0.727
BEN-DND-f6031113-14
0.676
BEN-DND-f6031113-13
0.651
BEN-DND-fa51d92c-12
0.627
BEN-DND-f6031113-2
0.623
BEN-DND-f6031113-15
0.600
BEN-DND-fa51d92c-3
0.573
BEN-DND-f6031113-17
0.561
BEN-DND-f6031113-4
0.560
BEN-DND-f6031113-10
0.557
BEN-DND-f6031113-5
0.546
BEN-DND-fa51d92c-18
0.539
BEN-DND-fa51d92c-9
0.534
BEN-DND-f6031113-21
0.532
BEN-DND-f6031113-22
0.527
MAT-POS-97ec4bd1-4
0.526
BEN-DND-f6031113-20
0.513
MAT-POS-97ec4bd1-3
0.508
BEN-DND-f6031113-7
0.508
BEN-DND-f6031113-3
0.492
BEN-DND-f6031113-19
0.479
BEN-DND-f6031113-6
0.475
EDG-MED-9fc99cca-2
0.467
EDG-MED-9fc99cca-1
0.459
BEN-DND-fa51d92c-11
0.459
MAT-POS-c88128cb-1
0.455
BEN-DND-d1eb1f41-10
0.436
MAT-POS-86c60949-2
0.436
BEN-DND-f6031113-16
0.434
MAT-POS-97ec4bd1-2
0.434
BEN-DND-f6031113-24
0.432
BEN-DND-f6031113-8
0.431
EDG-MED-9fc99cca-3
0.430
BEN-DND-fa51d92c-23
0.429
MAT-POS-c88128cb-2
0.423
MAT-POS-5c19d660-2
0.423
BEN-DND-c852c98b-3
0.422
MAT-POS-97ec4bd1-1
0.420
BEN-DND-fa51d92c-1
0.419
MAT-POS-666635d5-2
0.417
MAT-POS-83f73d0a-1
0.417
BEN-DND-fa51d92c-14
0.416
JOH-UNI-6b98e24c-2
0.403
EDJ-MED-c82a5324-1
0.400
DAR-DIA-d8bd013f-2
0.400
DAR-DIA-d8bd013f-4
0.400
DAR-DIA-d8bd013f-14
0.391
DAR-DIA-d8bd013f-13
0.391
EDG-MED-9fc99cca-4
0.391
BEN-DND-fa51d92c-13
0.388
BEN-DND-fa51d92c-17
0.386
EDJ-MED-c4e42105-3
0.385
MAT-POS-e119ab4f-2
0.384
MAT-POS-c7726e07-3
0.384
MAT-POS-c7726e07-4
0.384
BEN-DND-fa51d92c-10
0.383
MAT-POS-2e8b2191-11
0.382
BEN-DND-fa51d92c-4
0.382
EDJ-MED-ce467fd5-1
0.375
EDJ-MED-827e7cb4-3
0.375
MAT-POS-2e8b2191-10
0.374
EDJ-MED-c4e42105-2
0.373
LUO-POS-3f66b338-1
0.371
EDJ-MED-015fb6b4-2
0.371
MAT-POS-acfe5bae-2
0.371
EDJ-MED-43f8f7d6-1
0.371
EDJ-MED-12c4873b-4
0.371
MAT-POS-a54ce14d-2
0.371
MAT-POS-a54ce14d-3
0.371
PET-UNK-fe31e24a-6
0.366
DAR-DIA-d8bd013f-10
0.366
DAR-DIA-d8bd013f-9
0.366
EDJ-MED-c4e42105-4
0.363
BEN-DND-fa51d92c-21
0.363
PET-UNK-fe31e24a-5
0.363
EDJ-MED-c4e42105-1
0.362
BEN-DND-fa51d92c-22
0.360
RAL-THA-a9c31980-4
0.359
EDJ-MED-c99b2211-2
0.359
PET-UNK-4d432d33-2
0.358
PET-UNK-4d432d33-6
0.358
BEN-DND-a02b439d-2
0.358
MAT-POS-37ffad05-1
0.356
BEN-DND-fa51d92c-5
0.356
BEN-DND-fa51d92c-20
0.354
MAT-POS-4223bc15-23
0.352
MAT-POS-4223bc15-27
0.352
MAT-POS-8293a91a-5
0.352
MAT-POS-8293a91a-4
0.352
EDJ-MED-827e7cb4-2
0.352
DAR-DIA-d8bd013f-1
0.352
DAR-DIA-d8bd013f-3
0.352
MAT-POS-5cd9ea36-14
0.352
BEN-DND-fa51d92c-7
0.351
EDJ-MED-eb111c00-1
0.350
DAR-DIA-d8bd013f-11
0.350