Molecular Properties | |
SMILES: | CNC(=O)[C@@H](C(C)O)N1C[C@@H](C(=O)Nc2cncc3ccc(C(C)(C)O)cc23)c2ccccc2C1=O |
MW: | 490.22 |
Fraction sp3: | 0.33 |
HBA: | 6 |
HBD: | 4 |
Rotatable Bonds: | 6 |
TPSA: | 131.86 |
cLogP: | 2.14 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
BEN-DND-f6031113-18
0.884
BEN-DND-f6031113-10
0.755
BEN-DND-f6031113-12
0.748
BEN-DND-f6031113-22
0.727
BEN-DND-f6031113-1
0.706
BEN-DND-f6031113-7
0.664
BEN-DND-f6031113-17
0.664
BEN-DND-f6031113-6
0.651
BEN-DND-f6031113-21
0.635
BEN-DND-fa51d92c-9
0.633
BEN-DND-f6031113-8
0.600
BEN-DND-fa51d92c-18
0.580
BEN-DND-f6031113-20
0.580
BEN-DND-f6031113-19
0.570
BEN-DND-f6031113-11
0.557
BEN-DND-fa51d92c-12
0.543
BEN-DND-f6031113-2
0.529
BEN-DND-f6031113-23
0.527
BEN-DND-f6031113-16
0.522
BEN-DND-fa51d92c-3
0.521
MAT-POS-97ec4bd1-4
0.513
MAT-POS-97ec4bd1-3
0.496
BEN-DND-f6031113-14
0.492
JOH-UNI-6b98e24c-2
0.487
BEN-DND-f6031113-13
0.475
BEN-DND-f6031113-4
0.472
BEN-DND-fa51d92c-10
0.463
BEN-DND-f6031113-5
0.460
EDG-MED-9fc99cca-1
0.447
BEN-DND-f6031113-24
0.444
EDG-MED-9fc99cca-2
0.444
MAT-POS-c88128cb-1
0.444
BEN-DND-fa51d92c-22
0.441
BEN-DND-f6031113-15
0.431
EDG-MED-9fc99cca-3
0.430
BEN-DND-c852c98b-3
0.422
BEN-DND-fa51d92c-17
0.419
MAT-POS-97ec4bd1-2
0.412
MAT-POS-c88128cb-2
0.412
MAT-POS-86c60949-2
0.412
BEN-DND-d1eb1f41-10
0.412
BEN-DND-f6031113-3
0.411
MAT-POS-97ec4bd1-1
0.409
DAR-DIA-d8bd013f-6
0.408
DAR-DIA-d8bd013f-5
0.408
BEN-DND-fa51d92c-7
0.405
EDG-MED-9fc99cca-4
0.402
MAT-POS-5c19d660-2
0.402
BEN-DND-fa51d92c-6
0.398
BEN-DND-fa51d92c-21
0.397
MAT-POS-666635d5-2
0.396
MAT-POS-83f73d0a-1
0.396
BEN-DND-fa51d92c-11
0.391
EDJ-MED-c4e42105-3
0.385
PET-UNK-fe31e24a-6
0.377
BEN-DND-fa51d92c-1
0.376
PET-UNK-fe31e24a-5
0.374
EDJ-MED-c4e42105-4
0.373
MAT-POS-e119ab4f-2
0.373
MAT-POS-c7726e07-3
0.373
MAT-POS-c7726e07-4
0.373
MAT-POS-2e8b2191-11
0.371
LUO-POS-3f66b338-1
0.371
EDJ-MED-43f8f7d6-1
0.371
EDJ-MED-12c4873b-4
0.371
DAR-DIA-d8bd013f-7
0.367
DAR-DIA-d8bd013f-8
0.367
EDJ-MED-ce467fd5-1
0.364
EDJ-MED-827e7cb4-3
0.364
BEN-DND-fa51d92c-20
0.364
MAT-POS-2e8b2191-10
0.364
EDJ-MED-c4e42105-2
0.363
EDJ-MED-eb111c00-1
0.361
MIC-UNK-91acba05-2
0.361
EDJ-MED-015fb6b4-2
0.360
MAT-POS-acfe5bae-2
0.360
MAT-POS-a54ce14d-2
0.360
MAT-POS-a54ce14d-3
0.360
BEN-DND-fa51d92c-23
0.360
EDJ-MED-43f8f7d6-2
0.359
EDJ-MED-12c4873b-2
0.359
LUO-POS-8701f4c8-1
0.359
BEN-DND-fa51d92c-19
0.359
PET-UNK-e9bc7c59-4
0.357
BEN-DND-fa51d92c-8
0.357
MAT-POS-e2d70d27-1
0.354
EDJ-MED-c4e42105-1
0.353
EDJ-MED-827e7cb4-2
0.352
EDJ-MED-54fbebd8-2
0.350
PET-UNK-162c14b2-2
0.349
RAL-THA-a9c31980-4
0.349
EDJ-MED-c99b2211-2
0.349
EDJ-MED-ce467fd5-2
0.348
JOH-UNI-6b98e24c-1
0.346
EDJ-MED-43f8f7d6-3
0.346
RAL-THA-a9c31980-3
0.346
MAT-POS-37ffad05-1
0.346
BEN-DND-a02b439d-11
0.344
BEN-DND-fa51d92c-24
0.344
EDJ-MED-015fb6b4-3
0.344