Molecular Properties | |
SMILES: | C#CC1(C(=O)Nc2cncc3ccccc23)CN(CC(=O)NC)C(=O)c2ccc(Cl)cc21 |
MW: | 446.11 |
Fraction sp3: | 0.17 |
HBA: | 4 |
HBD: | 2 |
Rotatable Bonds: | 4 |
TPSA: | 91.4 |
cLogP: | 2.6 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
triple bond
triple_bond
PET-UNK-7955f415-2
1.000
PET-UNK-407a74a5-4
0.719
PET-UNK-7955f415-1
0.703
PET-UNK-7955f415-3
0.703
LUO-POS-868e8996-6
0.683
LUO-POS-868e8996-5
0.683
MAT-POS-853c0ffa-2
0.683
ALP-POS-e266d783-1
0.683
EDJ-MED-43f8f7d6-5
0.683
EDJ-MED-015fb6b4-1
0.680
PET-UNK-fe71d26d-2
0.636
PET-UNK-fe71d26d-4
0.636
RAL-THA-a9c31980-7
0.582
PET-UNK-4d432d33-3
0.578
PET-UNK-4d432d33-7
0.578
PET-UNK-407a74a5-3
0.577
PET-UNK-407a74a5-14
0.560
DAR-DIA-9f765dc6-13
0.559
DAR-DIA-9f765dc6-14
0.559
DAR-DIA-9f765dc6-15
0.559
MAT-POS-a334828f-3
0.559
MIC-UNK-e8d6fb58-2
0.555
PET-UNK-6da3dcd8-1
0.551
PET-UNK-6da3dcd8-3
0.550
PET-UNK-4d432d33-8
0.550
PET-UNK-4d432d33-4
0.550
JOH-UNI-06d7cc04-1
0.549
DAR-DIA-9f765dc6-17
0.536
DAR-DIA-9f765dc6-16
0.536
DAR-DIA-9f765dc6-18
0.536
PET-UNK-757f8bc8-12
0.526
PET-UNK-757f8bc8-11
0.526
PET-UNK-757f8bc8-9
0.521
EDJ-MED-ce467fd5-3
0.521
PET-UNK-f360ae44-2
0.521
PET-UNK-f360ae44-10
0.521
PET-UNK-ad758083-4
0.518
PET-UNK-f360ae44-15
0.517
PET-UNK-757f8bc8-10
0.517
PET-UNK-f360ae44-7
0.517
PET-UNK-f360ae44-4
0.513
PET-UNK-f360ae44-12
0.513
MAT-UNK-28cf4d29-1
0.509
ALP-POS-e266d783-2
0.509
MAT-POS-89bd6af1-3
0.509
EDJ-MED-b1cef252-1
0.509
MAT-POS-83a7b0a0-1
0.509
MAT-POS-89bd6af1-4
0.509
PET-UNK-fe71d26d-1
0.508
PET-UNK-fe71d26d-3
0.508
EDJ-MED-015fb6b4-2
0.505
MAT-POS-a54ce14d-2
0.505
MAT-POS-a54ce14d-3
0.505
MAT-POS-acfe5bae-2
0.505
MIK-ENA-794411b8-1
0.504
PET-UNK-14142a25-1
0.504
LUO-POS-9931618f-2
0.504
EDJ-MED-8bb691af-8
0.504
PET-UNK-14142a25-10
0.504
LUO-POS-9931618f-1
0.504
MIK-ENA-37e0b697-1
0.504
PET-UNK-f360ae44-1
0.504
PET-UNK-f360ae44-6
0.504
PET-UNK-f360ae44-8
0.504
PET-UNK-f360ae44-9
0.504
PET-UNK-f360ae44-14
0.504
PET-UNK-f360ae44-16
0.504
PET-UNK-407a74a5-2
0.500
LUO-POS-868e8996-7
0.500
LUO-POS-868e8996-8
0.500
MAT-POS-1bed62cf-2
0.500
PET-UNK-f360ae44-5
0.500
PET-UNK-f360ae44-3
0.500
PET-UNK-f360ae44-11
0.500
PET-UNK-f360ae44-13
0.500
EDJ-MED-fd8ed875-3
0.500
EDJ-MED-fd8ed875-5
0.496
PET-UNK-6da3dcd8-6
0.496
PET-UNK-6da3dcd8-9
0.496
MIK-ENA-f5fe7855-1
0.496
MIK-ENA-d22671f7-1
0.496
MIK-ENA-e76e31f3-1
0.496
LUO-POS-868e8996-1
0.496
LUO-POS-868e8996-2
0.496
MAT-POS-e119ab4f-5
0.496
PET-UNK-29afea89-1
0.495
PET-UNK-0d6841fa-4
0.492
EDJ-MED-8bb691af-7
0.491
PET-UNK-407a74a5-1
0.491
PET-UNK-4c71d490-7
0.487
PET-UNK-4c71d490-3
0.487
PET-UNK-14142a25-2
0.487
EDJ-MED-a12e3a20-2
0.487
PET-UNK-14142a25-11
0.487
VLA-UNK-61877630-2
0.487
PET-UNK-14142a25-4
0.483
PET-UNK-14142a25-13
0.483
PET-UNK-4c71d490-1
0.483
PET-UNK-4c71d490-5
0.483
EDJ-MED-8bb691af-9
0.483