Molecular Properties | |
SMILES: | CNC(=O)[C@H](C(C)C)N1C[C@@H](C(=O)Nc2cncc3ccc(C(C)(C)O)cc23)c2ccccc2C1=O |
MW: | 488.24 |
Fraction sp3: | 0.36 |
HBA: | 5 |
HBD: | 3 |
Rotatable Bonds: | 6 |
TPSA: | 111.63 |
cLogP: | 3.41 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
BEN-DND-f6031113-9
0.884
BEN-DND-f6031113-12
0.755
BEN-DND-f6031113-17
0.752
BEN-DND-f6031113-21
0.724
BEN-DND-f6031113-1
0.713
BEN-DND-f6031113-10
0.664
BEN-DND-f6031113-20
0.660
BEN-DND-f6031113-19
0.648
BEN-DND-f6031113-22
0.635
BEN-DND-fa51d92c-18
0.615
BEN-DND-f6031113-16
0.596
BEN-DND-fa51d92c-9
0.595
BEN-DND-f6031113-7
0.580
BEN-DND-f6031113-6
0.570
BEN-DND-f6031113-11
0.561
JOH-UNI-6b98e24c-2
0.559
BEN-DND-fa51d92c-12
0.548
BEN-DND-f6031113-2
0.533
BEN-DND-f6031113-23
0.532
BEN-DND-fa51d92c-3
0.525
BEN-DND-f6031113-8
0.522
MAT-POS-97ec4bd1-4
0.517
BEN-DND-f6031113-14
0.496
MAT-POS-97ec4bd1-3
0.487
BEN-DND-f6031113-13
0.479
BEN-DND-f6031113-4
0.475
BEN-DND-f6031113-5
0.464
EDG-MED-9fc99cca-1
0.451
BEN-DND-f6031113-24
0.448
EDG-MED-9fc99cca-2
0.447
MAT-POS-c88128cb-1
0.447
BEN-DND-fa51d92c-17
0.446
BEN-DND-f6031113-15
0.434
EDG-MED-9fc99cca-3
0.433
BEN-DND-fa51d92c-10
0.431
BEN-DND-c852c98b-3
0.426
BEN-DND-fa51d92c-21
0.424
MAT-POS-c88128cb-2
0.415
MAT-POS-97ec4bd1-2
0.415
MAT-POS-86c60949-2
0.415
BEN-DND-d1eb1f41-10
0.415
BEN-DND-f6031113-3
0.414
MAT-POS-97ec4bd1-1
0.412
BEN-DND-fa51d92c-22
0.408
EDG-MED-9fc99cca-4
0.405
MAT-POS-5c19d660-2
0.405
MAT-POS-666635d5-2
0.398
MAT-POS-83f73d0a-1
0.398
BEN-DND-fa51d92c-11
0.394
DAR-DIA-d8bd013f-7
0.392
DAR-DIA-d8bd013f-8
0.392
BEN-DND-fa51d92c-20
0.389
EDJ-MED-c4e42105-3
0.388
BEN-DND-fa51d92c-19
0.383
BEN-DND-fa51d92c-1
0.379
DAR-DIA-d8bd013f-5
0.378
DAR-DIA-d8bd013f-6
0.378
MAT-POS-c7726e07-3
0.376
MAT-POS-c7726e07-4
0.376
MAT-POS-e119ab4f-2
0.376
EDJ-MED-c4e42105-4
0.376
BEN-DND-fa51d92c-7
0.375
MAT-POS-2e8b2191-11
0.374
LUO-POS-3f66b338-1
0.374
EDJ-MED-43f8f7d6-1
0.374
EDJ-MED-12c4873b-4
0.374
BEN-DND-fa51d92c-6
0.369
PET-UNK-fe31e24a-6
0.369
EDJ-MED-ce467fd5-1
0.367
EDJ-MED-827e7cb4-3
0.367
PET-UNK-fe31e24a-5
0.366
EDJ-MED-c4e42105-2
0.366
EDJ-MED-015fb6b4-2
0.363
MAT-POS-acfe5bae-2
0.363
MAT-POS-a54ce14d-2
0.363
MAT-POS-a54ce14d-3
0.363
BEN-DND-fa51d92c-23
0.363
EDJ-MED-43f8f7d6-2
0.362
EDJ-MED-12c4873b-2
0.362
LUO-POS-8701f4c8-1
0.362
MAT-POS-e2d70d27-1
0.357
MAT-POS-2e8b2191-10
0.356
EDJ-MED-c4e42105-1
0.355
EDJ-MED-827e7cb4-2
0.354
MIC-UNK-91acba05-2
0.353
EDJ-MED-eb111c00-1
0.353
EDJ-MED-54fbebd8-2
0.352
RAL-THA-a9c31980-4
0.352
EDJ-MED-c99b2211-2
0.352
EDJ-MED-ce467fd5-2
0.351
PET-UNK-e9bc7c59-4
0.349
RAL-THA-a9c31980-3
0.349
JOH-UNI-6b98e24c-1
0.349
EDJ-MED-43f8f7d6-3
0.349
MAT-POS-37ffad05-1
0.348
BEN-DND-fa51d92c-24
0.347
BEN-DND-a02b439d-11
0.347
EDJ-MED-015fb6b4-3
0.346
DAR-DIA-d8bd013f-1
0.344
DAR-DIA-d8bd013f-3
0.344