Molecular Properties | |
SMILES: | CNC(=O)[C@@H](CO)N1C[C@@H](C(=O)Nc2cncc3cccc(Cl)c23)c2ccccc2C1=O |
MW: | 452.13 |
Fraction sp3: | 0.22 |
HBA: | 5 |
HBD: | 3 |
Rotatable Bonds: | 5 |
TPSA: | 111.63 |
cLogP: | 2.17 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
BEN-DND-f6031113-3
0.816
BEN-DND-f6031113-16
0.745
BEN-DND-f6031113-8
0.737
BEN-DND-f6031113-23
0.653
BEN-DND-f6031113-14
0.623
BEN-DND-fa51d92c-15
0.613
BEN-DND-f6031113-11
0.606
BEN-DND-f6031113-12
0.600
BEN-DND-f6031113-13
0.600
BEN-DND-fa51d92c-2
0.558
EDJ-MED-0186a59b-8
0.518
BEN-DND-fa51d92c-16
0.518
MIK-ENA-5d9157e9-3
0.518
MIK-ENA-5d9157e9-4
0.518
BEN-DND-fa51d92c-8
0.513
BEN-DND-f6031113-4
0.513
EDJ-MED-0186a59b-4
0.504
BEN-DND-f6031113-5
0.500
BEN-DND-f6031113-2
0.496
BEN-DND-f6031113-1
0.492
EDJ-MED-ede277f6-5
0.471
BEN-DND-f6031113-21
0.469
BEN-DND-f6031113-20
0.466
BEN-DND-f6031113-22
0.465
BEN-DND-f6031113-7
0.462
EDJ-MED-ede277f6-9
0.450
BEN-DND-f6031113-17
0.438
BEN-DND-f6031113-18
0.434
BEN-DND-f6031113-19
0.434
MAT-POS-81ae2990-1
0.434
BEN-DND-f6031113-10
0.434
BEN-DND-f6031113-6
0.431
BEN-DND-f6031113-9
0.431
EDJ-MED-ede277f6-3
0.421
MAT-POS-81ae2990-7
0.419
MAT-POS-b4d6b7fc-8
0.419
MAT-POS-81ae2990-4
0.416
EDJ-MED-f9b78f78-3
0.416
EDJ-MED-ede277f6-11
0.413
MIC-UNK-51049f1a-2
0.405
MAT-POS-e119ab4f-3
0.402
BEN-DND-f6031113-24
0.398
BEN-DND-a7517465-3
0.398
EDJ-MED-94fddcec-3
0.395
EDJ-MED-75baa495-3
0.393
MIC-UNK-51049f1a-4
0.393
MIC-UNK-51049f1a-1
0.392
MIC-UNK-51049f1a-3
0.378
BEN-DND-fa51d92c-14
0.373
BEN-DND-fa51d92c-23
0.372
EDG-MED-9fc99cca-4
0.370
EDG-MED-9fc99cca-2
0.367
MAT-POS-a334828f-1
0.365
MAT-POS-853c0ffa-3
0.365
EDG-MED-9fc99cca-3
0.363
EDJ-MED-75baa495-2
0.362
EDJ-MED-9537a89a-3
0.362
JOH-UNI-6b98e24c-2
0.360
EDJ-MED-c82a5324-1
0.357
DAR-DIA-d8bd013f-2
0.357
DAR-DIA-d8bd013f-4
0.357
ROB-CAM-4c532489-1
0.355
EDJ-MED-75baa495-1
0.351
EDJ-MED-d1555997-2
0.350
EDJ-MED-6ab52e52-1
0.349
MIC-UNK-50cce87d-2
0.349
BEN-DND-fa51d92c-11
0.349
BEN-DND-fa51d92c-12
0.346
MAT-POS-13080fc6-2
0.346
BEN-DND-fa51d92c-13
0.346
BEN-DND-fa51d92c-4
0.341
EDG-MED-9fc99cca-1
0.338
JOH-UNI-d2a12aa9-3
0.338
MAT-POS-13080fc6-5
0.336
JOH-UNI-d2a12aa9-1
0.333
MAT-POS-13080fc6-4
0.333
EDJ-MED-9537a89a-2
0.333
EDJ-MED-c3ea9889-8
0.333
EDJ-MED-c7fc9efa-2
0.333
MAT-POS-81ae2990-2
0.333
EDJ-MED-d1555997-1
0.333
MAT-POS-c88128cb-15
0.331
LUO-POS-8701f4c8-1
0.328
EDJ-MED-43f8f7d6-2
0.328
MAT-POS-666635d5-1
0.328
EDJ-MED-c3ea9889-4
0.328
EDJ-MED-12c4873b-2
0.328
MAT-POS-a54ce14d-3
0.328
MIC-UNK-482af05e-3
0.328
MAT-POS-acfe5bae-2
0.328
MAT-POS-a54ce14d-2
0.328
EDJ-MED-015fb6b4-2
0.328
DAR-DIA-d8bd013f-9
0.326
DAR-DIA-d8bd013f-10
0.326
EDJ-MED-9537a89a-1
0.324
MAT-POS-13080fc6-6
0.323
DAR-DIA-d8bd013f-12
0.321
DAR-DIA-d8bd013f-11
0.321
MAT-POS-81ae2990-8
0.321
EDJ-MED-f9b78f78-6
0.320