Molecular Properties | |
SMILES: | COCCO[C@@]1(C(=O)Nc2cncc3ccccc23)CN(C)C(=O)c2ccc(Cl)cc21 |
MW: | 439.13 |
Fraction sp3: | 0.26 |
HBA: | 5 |
HBD: | 1 |
Rotatable Bonds: | 6 |
TPSA: | 80.76 |
cLogP: | 3.47 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Aliphatic long chain
Long aliphatic chain
PET-UNK-0d6841fa-4
0.842
PET-UNK-ad758083-3
0.650
PET-UNK-ad758083-1
0.644
PET-UNK-ad758083-2
0.620
PET-UNK-4d432d33-3
0.613
PET-UNK-4d432d33-4
0.613
PET-UNK-4d432d33-7
0.613
PET-UNK-4d432d33-8
0.613
EDJ-MED-015fb6b4-1
0.607
PET-UNK-0d6841fa-7
0.594
PET-UNK-407a74a5-4
0.592
PET-UNK-fe31e24a-7
0.575
PET-UNK-f360ae44-1
0.575
PET-UNK-f360ae44-9
0.575
PET-UNK-f360ae44-3
0.570
PET-UNK-f360ae44-11
0.570
PET-UNK-3bb57da2-3
0.570
PET-UNK-ad758083-5
0.569
PET-UNK-fe31e24a-8
0.565
PET-UNK-0d6841fa-1
0.564
PET-UNK-f360ae44-7
0.561
PET-UNK-f360ae44-6
0.561
PET-UNK-f360ae44-8
0.561
PET-UNK-f360ae44-14
0.561
PET-UNK-f360ae44-15
0.561
PET-UNK-f360ae44-16
0.561
PET-UNK-f360ae44-13
0.557
PET-UNK-f360ae44-4
0.557
PET-UNK-f360ae44-5
0.557
PET-UNK-f360ae44-12
0.557
PET-UNK-7955f415-1
0.555
PET-UNK-7955f415-3
0.555
PET-UNK-0d6841fa-3
0.554
PET-UNK-0d6841fa-2
0.553
ALP-POS-f1807566-3
0.552
PET-UNK-f360ae44-10
0.552
PET-UNK-f360ae44-2
0.552
PET-UNK-e9bc7c59-10
0.549
PET-UNK-e9bc7c59-11
0.549
PET-UNK-1abb40f2-4
0.533
PET-UNK-1abb40f2-2
0.533
EDJ-MED-b1cef252-1
0.528
MAT-POS-83a7b0a0-1
0.528
MAT-POS-89bd6af1-4
0.528
PET-UNK-0d6841fa-6
0.527
LUO-POS-868e8996-6
0.523
ALP-POS-e266d783-1
0.523
EDJ-MED-43f8f7d6-5
0.523
MAT-POS-853c0ffa-2
0.523
LUO-POS-868e8996-5
0.523
PET-UNK-e9bc7c59-12
0.521
MIC-UNK-e8d6fb58-2
0.518
PET-UNK-7955f415-2
0.518
PET-UNK-7955f415-4
0.518
MAT-POS-89e65850-1
0.514
PET-UNK-9bf1291a-3
0.514
MAT-POS-c7771779-2
0.514
ALP-POS-5290f14d-1
0.514
PET-UNK-9bf1291a-1
0.514
MIC-UNK-ea4eb352-2
0.514
MAT-POS-f9802937-1
0.509
MAT-POS-c88128cb-3
0.509
PET-UNK-757f8bc8-3
0.509
LUO-POS-e3baa4d7-1
0.509
MAR-UCB-6ab2ec87-3
0.505
PET-UNK-022eab87-2
0.505
EDG-MED-0e5afe9d-3
0.505
PET-UNK-29afea89-2
0.505
EDJ-MED-d08626de-2
0.505
EDJ-MED-d08626de-1
0.505
RAL-THA-58fba2bc-4
0.505
ED_-GRI-5b13fbe2-72
0.505
PET-UNK-9bf1291a-5
0.505
PET-UNK-1b92fa34-5
0.500
EDJ-MED-e9a22d5d-2
0.500
PET-UNK-824b5c6a-2
0.500
CHO-MSK-5891c1ff-3
0.496
PET-UNK-0cc03aae-3
0.496
PET-UNK-4880b143-1
0.496
DAR-DIA-9f765dc6-14
0.496
MIC-UNK-54748b58-2
0.496
DAR-DIA-9f765dc6-13
0.496
DAR-DIA-9f765dc6-15
0.496
PET-UNK-88d26eaf-1
0.496
EDJ-MED-cf877e1d-2
0.496
PET-UNK-3bb57da2-1
0.496
PET-UNK-c0891748-3
0.495
PET-UNK-c0891748-5
0.495
PET-UNK-c0891748-9
0.495
PET-UNK-c0891748-11
0.495
PET-UNK-e5587e5d-1
0.491
PET-UNK-9b23ef84-4
0.491
PET-UNK-9b23ef84-8
0.491
PET-UNK-9b23ef84-12
0.491
RAL-THA-a9c31980-7
0.491
EDG-MED-4c68219f-16
0.491
EDG-MED-4c68219f-10
0.491
MAT-POS-2e8b2191-5
0.491
PET-UNK-fe71d26d-1
0.488
PET-UNK-fe71d26d-3
0.488