Molecular Properties | |
SMILES: | O=C(N[C@@H](C(=O)Nc1cncc2ccccc12)c1ccc(Cl)c(Cl)c1)[C@@H]1CC[C@H](C(=O)N2CCC2)O1 |
MW: | 526.12 |
Fraction sp3: | 0.31 |
HBA: | 5 |
HBD: | 2 |
Rotatable Bonds: | 6 |
TPSA: | 100.63 |
cLogP: | 4.12 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Dipeptide
PET-UNK-1320d94d-16
1.000
ALP-POS-a9ad2217-1
0.956
PET-UNK-1320d94d-13
0.874
PET-UNK-1320d94d-14
0.874
PET-UNK-1320d94d-19
0.853
PET-UNK-1320d94d-20
0.853
PET-UNK-1320d94d-5
0.794
PET-UNK-1320d94d-6
0.794
PET-UNK-1320d94d-18
0.763
PET-UNK-1320d94d-17
0.763
PET-UNK-ac320b15-6
0.760
PET-UNK-ac320b15-5
0.760
PET-UNK-ac320b15-8
0.760
EDJ-MED-ee07cf00-11
0.760
MAT-POS-8293a91a-6
0.760
MAT-POS-7174c657-5
0.760
PET-UNK-ac320b15-9
0.760
PET-UNK-ac320b15-10
0.760
PET-UNK-ac320b15-7
0.760
MAT-POS-7174c657-6
0.760
MAT-POS-a13804f0-4
0.760
MAT-POS-8293a91a-2
0.760
MAT-POS-8293a91a-7
0.760
PET-UNK-ac320b15-1
0.758
PET-UNK-ac320b15-2
0.758
PET-UNK-1320d94d-12
0.745
PET-UNK-1320d94d-11
0.745
PET-UNK-1320d94d-4
0.705
PET-UNK-1320d94d-3
0.705
PET-UNK-1320d94d-10
0.686
PET-UNK-1320d94d-9
0.686
PET-UNK-1320d94d-7
0.607
PET-UNK-1320d94d-8
0.607
MAT-POS-1f3f1a6f-3
0.606
PET-UNK-1320d94d-2
0.583
PET-UNK-1320d94d-1
0.583
MAT-POS-1f3f1a6f-4
0.560
MAT-POS-fce787c2-5
0.558
EDJ-MED-cf4b0d25-3
0.542
PET-UNK-1320d94d-26
0.539
PET-UNK-1320d94d-25
0.539
PET-UNK-10339a1d-1
0.517
ALP-POS-a9ad2217-2
0.517
EDJ-MED-cf4b0d25-2
0.517
MAT-POS-fce787c2-10
0.514
MAT-POS-fce787c2-3
0.495
PET-UNK-1320d94d-23
0.484
PET-UNK-1320d94d-24
0.484
PET-UNK-1320d94d-29
0.484
PET-UNK-1320d94d-30
0.484
MAT-POS-1f3f1a6f-1
0.480
MAT-POS-de59a476-1
0.480
MAT-POS-fce787c2-4
0.480
EDJ-MED-ee07cf00-6
0.475
MAT-POS-1f3f1a6f-2
0.475
MAT-POS-fce787c2-11
0.470
PET-UNK-ac320b15-3
0.469
PET-UNK-ac320b15-4
0.469
MAT-POS-de59a476-2
0.465
EDJ-MED-cf4b0d25-4
0.462
MAT-POS-24589f88-11
0.461
ALP-UNI-dbbfd3db-6
0.461
MAT-POS-fce787c2-8
0.461
EDJ-MED-ee07cf00-4
0.460
EDJ-MED-cf4b0d25-1
0.454
MAT-POS-de59a476-5
0.443
PET-UNK-1320d94d-27
0.443
PET-UNK-1320d94d-28
0.443
MAT-POS-de59a476-6
0.442
MAT-POS-de59a476-4
0.435
EDJ-MED-ee07cf00-13
0.431
MAT-POS-a13804f0-1
0.431
EDJ-MED-ee07cf00-14
0.429
EDJ-MED-ee07cf00-18
0.423
MAT-POS-de59a476-3
0.421
MAT-POS-d8472c4f-2
0.415
EDJ-MED-ee07cf00-12
0.413
JUL-TUD-06b2044f-54
0.411
PET-UNK-1320d94d-21
0.408
PET-UNK-1320d94d-22
0.408
EDJ-MED-ee07cf00-10
0.407
EDJ-MED-ee07cf00-16
0.403
MIC-UNK-5a93dd5f-4
0.402
MIC-UNK-5a93dd5f-8
0.400
EDJ-MED-ee07cf00-15
0.400
EDJ-MED-ee07cf00-2
0.397
EDJ-MED-ee07cf00-7
0.397
EDJ-MED-cf4b0d25-5
0.397
MIC-UNK-5a93dd5f-11
0.395
VLA-UNK-9a7dc93f-6
0.394
VLA-UNK-9a7dc93f-5
0.394
EDJ-MED-ee07cf00-17
0.394
NAU-LAT-a5c7d7cb-2
0.393
MIC-UNK-5a93dd5f-10
0.393
MIC-UNK-6ab519a7-1
0.393
NIR-THE-590dedc7-1
0.393
ALP-POS-e4f7337d-1
0.393
EDJ-MED-ee07cf00-1
0.392
MIC-UNK-5a93dd5f-5
0.392
MIC-UNK-5a93dd5f-1
0.391