Molecular Properties | |
SMILES: | CNC(=O)[C@H](C(C)C)N1Cc2ccccc2[C@H](C(=O)Nc2cncc3cccc(Cl)c23)C1 |
MW: | 450.18 |
Fraction sp3: | 0.32 |
HBA: | 4 |
HBD: | 2 |
Rotatable Bonds: | 5 |
TPSA: | 74.33 |
cLogP: | 4.2 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
BEN-DND-fa51d92c-8
0.857
BEN-DND-fa51d92c-15
0.742
BEN-DND-fa51d92c-2
0.706
BEN-DND-fa51d92c-21
0.646
BEN-DND-fa51d92c-17
0.604
BEN-DND-fa51d92c-20
0.604
BEN-DND-fa51d92c-18
0.598
BEN-DND-f6031113-16
0.594
BEN-DND-fa51d92c-19
0.593
BEN-DND-f6031113-8
0.560
BEN-DND-fa51d92c-22
0.547
BEN-DND-f6031113-15
0.518
BEN-DND-fa51d92c-7
0.513
BEN-DND-fa51d92c-10
0.513
BEN-DND-fa51d92c-9
0.509
BEN-DND-fa51d92c-6
0.504
BEN-DND-f6031113-3
0.504
EDJ-MED-0186a59b-4
0.500
DAR-DIA-d8bd013f-8
0.496
DAR-DIA-d8bd013f-7
0.496
BEN-DND-fa51d92c-23
0.464
EDJ-MED-ede277f6-5
0.454
MIK-ENA-5d9157e9-4
0.448
EDJ-MED-0186a59b-8
0.448
MIK-ENA-5d9157e9-3
0.448
EDJ-MED-ede277f6-9
0.445
BEN-DND-fa51d92c-11
0.445
MAT-POS-81ae2990-1
0.442
BEN-DND-fa51d92c-12
0.442
EDJ-MED-ede277f6-3
0.439
BEN-DND-fa51d92c-14
0.437
MAT-POS-81ae2990-4
0.434
EDJ-MED-ede277f6-11
0.431
BEN-DND-fa51d92c-13
0.430
BEN-DND-fa51d92c-1
0.427
MAT-POS-b4d6b7fc-8
0.426
MAT-POS-81ae2990-7
0.426
BEN-DND-fa51d92c-3
0.424
BEN-DND-fa51d92c-4
0.423
BEN-DND-a7517465-3
0.418
DAR-DIA-d8bd013f-5
0.417
DAR-DIA-d8bd013f-6
0.417
BEN-DND-fa51d92c-5
0.416
EDJ-MED-f9b78f78-3
0.411
EDJ-MED-54fbebd8-2
0.404
EDJ-MED-94fddcec-3
0.402
BEN-DND-fa51d92c-24
0.385
MIC-UNK-51049f1a-3
0.384
EDJ-MED-139368ae-5
0.378
MIC-UNK-51049f1a-4
0.377
EDJ-MED-54fbebd8-1
0.376
ROB-CAM-4c532489-1
0.373
MAT-POS-5cd9ea36-14
0.369
DAR-DIA-d8bd013f-1
0.369
DAR-DIA-d8bd013f-3
0.369
EDJ-MED-d1555997-2
0.368
EDJ-MED-d1555997-1
0.361
EDJ-MED-54fbebd8-4
0.358
EDJ-MED-28cccd0c-4
0.358
BEN-DND-f6031113-21
0.355
EDJ-MED-139368ae-3
0.352
EDJ-MED-c82a5324-1
0.352
DAR-DIA-d8bd013f-2
0.352
DAR-DIA-d8bd013f-4
0.352
DAR-DIA-d8bd013f-10
0.351
DAR-DIA-d8bd013f-9
0.351
EDJ-MED-54fbebd8-3
0.350
EDJ-MED-54fbebd8-5
0.350
EDJ-MED-28cccd0c-2
0.350
EDJ-MED-9537a89a-3
0.346
DAR-DIA-d8bd013f-11
0.346
DAR-DIA-d8bd013f-12
0.346
EDJ-MED-139368ae-2
0.345
EDJ-MED-139368ae-4
0.344
JOH-UNI-6b98e24c-2
0.344
MIC-UNK-51049f1a-1
0.344
BEN-DND-f6031113-17
0.344
MIC-UNK-50cce87d-2
0.343
EDJ-MED-6ab52e52-1
0.343
MAT-POS-e119ab4f-3
0.341
BEN-DND-f6031113-18
0.341
EDJ-MED-28cccd0c-3
0.339
EDJ-MED-28cccd0c-1
0.336
BEN-DND-f6031113-20
0.336
MIC-UNK-51049f1a-2
0.333
EDJ-MED-75baa495-3
0.333
EDJ-MED-c3ea9889-4
0.333
MAT-POS-666635d5-1
0.333
MAT-POS-13080fc6-5
0.331
BEN-DND-f6031113-19
0.331
EDJ-MED-139368ae-1
0.331
BEN-DND-f6031113-22
0.331
DAR-DIA-d8bd013f-13
0.329
DAR-DIA-d8bd013f-14
0.329
MAT-POS-81ae2990-2
0.328
MAT-POS-853c0ffa-3
0.328
MAT-POS-a334828f-1
0.328
EDJ-MED-c3ea9889-8
0.328
EDJ-MED-c7fc9efa-2
0.328
MAT-POS-c88128cb-15
0.325