Molecular Properties | |
SMILES: | CNC(=O)[C@H](C(C)O)N1Cc2ccccc2[C@H](C(=O)Nc2cncc3cccc(Cl)c23)C1 |
MW: | 452.16 |
Fraction sp3: | 0.29 |
HBA: | 5 |
HBD: | 3 |
Rotatable Bonds: | 5 |
TPSA: | 94.56 |
cLogP: | 2.92 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
BEN-DND-fa51d92c-16
0.857
BEN-DND-fa51d92c-15
0.735
BEN-DND-fa51d92c-2
0.699
BEN-DND-fa51d92c-22
0.650
BEN-DND-f6031113-8
0.613
BEN-DND-fa51d92c-7
0.607
BEN-DND-fa51d92c-10
0.607
BEN-DND-fa51d92c-9
0.602
BEN-DND-fa51d92c-6
0.596
BEN-DND-f6031113-16
0.574
BEN-DND-fa51d92c-21
0.547
BEN-DND-fa51d92c-20
0.513
BEN-DND-fa51d92c-17
0.513
BEN-DND-f6031113-15
0.513
BEN-DND-fa51d92c-18
0.509
BEN-DND-fa51d92c-19
0.504
BEN-DND-f6031113-3
0.500
DAR-DIA-d8bd013f-6
0.500
DAR-DIA-d8bd013f-5
0.500
EDJ-MED-0186a59b-4
0.496
EDJ-MED-ede277f6-5
0.462
BEN-DND-fa51d92c-23
0.460
MIK-ENA-5d9157e9-3
0.444
EDJ-MED-0186a59b-8
0.444
MIK-ENA-5d9157e9-4
0.444
BEN-DND-fa51d92c-11
0.442
EDJ-MED-ede277f6-9
0.442
MAT-POS-81ae2990-1
0.438
BEN-DND-fa51d92c-12
0.438
BEN-DND-fa51d92c-14
0.433
MAT-POS-81ae2990-4
0.431
EDJ-MED-ede277f6-11
0.427
BEN-DND-fa51d92c-13
0.426
BEN-DND-fa51d92c-1
0.424
EDJ-MED-ede277f6-3
0.424
MAT-POS-81ae2990-7
0.423
MAT-POS-b4d6b7fc-8
0.423
BEN-DND-fa51d92c-3
0.421
BEN-DND-fa51d92c-4
0.419
DAR-DIA-d8bd013f-7
0.417
DAR-DIA-d8bd013f-8
0.417
BEN-DND-fa51d92c-5
0.413
EDJ-MED-f9b78f78-3
0.407
BEN-DND-a7517465-3
0.402
EDJ-MED-54fbebd8-2
0.400
EDJ-MED-94fddcec-3
0.398
BEN-DND-fa51d92c-24
0.393
MIC-UNK-51049f1a-3
0.381
EDJ-MED-139368ae-5
0.375
MIC-UNK-51049f1a-4
0.374
EDJ-MED-54fbebd8-1
0.373
BEN-DND-f6031113-22
0.372
ROB-CAM-4c532489-1
0.370
EDJ-MED-54fbebd8-4
0.367
DAR-DIA-d8bd013f-1
0.366
DAR-DIA-d8bd013f-3
0.366
MAT-POS-5cd9ea36-14
0.366
EDJ-MED-d1555997-2
0.364
BEN-DND-f6031113-10
0.359
EDJ-MED-d1555997-1
0.358
EDJ-MED-54fbebd8-5
0.358
BEN-DND-f6031113-9
0.357
EDJ-MED-28cccd0c-4
0.355
BEN-DND-f6031113-7
0.352
DAR-DIA-d8bd013f-2
0.349
DAR-DIA-d8bd013f-4
0.349
EDJ-MED-c82a5324-1
0.349
DAR-DIA-d8bd013f-10
0.348
DAR-DIA-d8bd013f-9
0.348
EDJ-MED-54fbebd8-3
0.347
EDJ-MED-28cccd0c-2
0.347
BEN-DND-f6031113-6
0.346
EDJ-MED-9537a89a-3
0.344
DAR-DIA-d8bd013f-12
0.343
DAR-DIA-d8bd013f-11
0.343
EDJ-MED-139368ae-2
0.342
BEN-DND-f6031113-21
0.341
EDJ-MED-139368ae-4
0.341
MIC-UNK-51049f1a-1
0.341
MIC-UNK-50cce87d-2
0.340
EDJ-MED-6ab52e52-1
0.340
EDJ-MED-139368ae-3
0.339
MAT-POS-e119ab4f-3
0.339
EDJ-MED-28cccd0c-3
0.336
EDJ-MED-28cccd0c-1
0.333
BEN-DND-f6031113-17
0.331
MAT-POS-666635d5-1
0.331
MIC-UNK-51049f1a-2
0.331
EDJ-MED-75baa495-3
0.331
EDJ-MED-c3ea9889-4
0.331
JOH-UNI-6b98e24c-2
0.331
BEN-DND-f6031113-18
0.328
MAT-POS-13080fc6-5
0.328
EDJ-MED-139368ae-1
0.328
MAT-POS-81ae2990-2
0.326
MAT-POS-853c0ffa-3
0.326
MAT-POS-a334828f-1
0.326
EDJ-MED-c7fc9efa-2
0.325
EDJ-MED-c3ea9889-8
0.325
BEN-DND-f6031113-20
0.323