Molecular Properties | |
SMILES: | COCCO[C@@]1(C(=O)Nc2cncc3ccccc23)CNC(=O)c2ccc(Cl)cc21 |
MW: | 425.11 |
Fraction sp3: | 0.23 |
HBA: | 5 |
HBD: | 2 |
Rotatable Bonds: | 6 |
TPSA: | 89.55 |
cLogP: | 3.13 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Aliphatic long chain
Long aliphatic chain
PET-UNK-0d6841fa-3
0.849
ALP-POS-f1807566-3
0.769
PET-UNK-ad758083-4
0.650
MAT-POS-22e8b45a-2
0.612
RAL-THA-176e263b-4
0.612
PET-UNK-3bb57da2-3
0.612
MAT-POS-22e8b45a-3
0.610
RAL-THA-176e263b-1
0.610
PET-UNK-407a74a5-8
0.602
JOH-UNI-e398da21-1
0.600
PET-UNK-407a74a5-3
0.594
PET-UNK-ad758083-5
0.579
PET-UNK-f9b7ae87-5
0.577
PET-UNK-0d6841fa-7
0.575
PET-UNK-fe31e24a-4
0.571
PET-UNK-fe31e24a-3
0.571
PET-UNK-b38839dc-28
0.566
PET-UNK-f9b7ae87-8
0.566
PET-UNK-ad758083-1
0.565
PET-UNK-0d6841fa-4
0.559
PET-UNK-e9bc7c59-7
0.555
PET-UNK-f9b7ae87-6
0.551
PET-UNK-b38839dc-29
0.551
MIC-UNK-e8d6fb58-1
0.549
PET-UNK-ad758083-2
0.545
RAL-THA-58fba2bc-4
0.542
ED_-GRI-5b13fbe2-72
0.542
PET-UNK-824b5c6a-2
0.537
PET-UNK-4d432d33-3
0.536
PET-UNK-4d432d33-8
0.536
PET-UNK-4d432d33-4
0.536
PET-UNK-4d432d33-7
0.536
PET-UNK-e9bc7c59-8
0.536
PET-UNK-f9b7ae87-9
0.532
PET-UNK-3bb57da2-1
0.532
EDJ-MED-015fb6b4-1
0.532
PET-UNK-0cc03aae-1
0.532
PET-UNK-4880b143-1
0.532
PET-UNK-f360ae44-15
0.530
PET-UNK-f360ae44-7
0.530
ED_-GRI-5b13fbe2-62
0.530
EDG-MED-4c68219f-10
0.528
PET-UNK-f9b7ae87-7
0.527
EDG-MED-4c68219f-16
0.527
PET-UNK-e5587e5d-1
0.527
MAT-POS-c7771779-2
0.524
MAT-POS-d8472c4f-3
0.524
MIC-UNK-ea4eb352-3
0.524
MAT-POS-89e65850-1
0.524
PET-UNK-824b5c6a-1
0.523
PET-UNK-5d7c542f-4
0.523
PET-UNK-0cc03aae-4
0.522
PET-UNK-f9b7ae87-3
0.519
PET-UNK-49566573-1
0.518
PET-UNK-0cc03aae-3
0.518
PET-UNK-3bb57da2-4
0.518
ED_-GRI-5b13fbe2-29
0.518
ED_-GRI-5b13fbe2-33
0.518
ED_-GRI-5b13fbe2-48
0.518
PET-UNK-f360ae44-6
0.517
PET-UNK-f360ae44-8
0.517
PET-UNK-f360ae44-14
0.517
PET-UNK-f360ae44-16
0.517
MAR-UCB-6ab2ec87-3
0.515
EDG-MED-0e5afe9d-3
0.514
PET-UNK-29afea89-2
0.514
EDJ-MED-d08626de-2
0.514
EDJ-MED-d08626de-1
0.514
MIC-UNK-ddc6ad53-2
0.513
PET-UNK-f360ae44-3
0.513
PET-UNK-f360ae44-5
0.513
PET-UNK-f360ae44-11
0.513
PET-UNK-f360ae44-13
0.513
PET-UNK-f9b7ae87-2
0.509
PET-UNK-1abb40f2-1
0.509
PET-UNK-1abb40f2-3
0.509
PET-UNK-1b92fa34-5
0.509
PET-UNK-0cc03aae-5
0.509
PET-UNK-0d6841fa-6
0.509
MIC-UNK-ddc6ad53-3
0.509
PET-UNK-5d7c542f-3
0.509
PET-UNK-5d7c542f-5
0.509
PET-UNK-e9bc7c59-9
0.509
ED_-GRI-5b13fbe2-39
0.509
ED_-GRI-5b13fbe2-57
0.509
PET-UNK-f360ae44-2
0.508
PET-UNK-f360ae44-10
0.508
MIC-UNK-ea4eb352-4
0.505
PET-UNK-f9b7ae87-4
0.505
PET-UNK-b38839dc-27
0.505
PET-UNK-c0891748-5
0.505
PET-UNK-c0891748-11
0.505
MIC-UNK-5d22d78d-1
0.505
PET-UNK-0d6841fa-1
0.504
ED_-GRI-5b13fbe2-30
0.504
PET-UNK-0cc03aae-2
0.504
PET-UNK-f360ae44-1
0.504
CHO-MSK-5891c1ff-3
0.504
PET-UNK-f360ae44-9
0.504
PET-UNK-022eab87-2
0.500