Molecular Properties | |
SMILES: | CNC(=O)CN1C[C@]2(OCCN(c3cncc4ccccc34)C2=O)c2cc(Cl)ccc2C1=O |
MW: | 464.13 |
Fraction sp3: | 0.25 |
HBA: | 5 |
HBD: | 1 |
Rotatable Bonds: | 3 |
TPSA: | 91.84 |
cLogP: | 2.35 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
PET-UNK-14142a25-13
1.000
PET-UNK-14142a25-5
0.697
PET-UNK-14142a25-14
0.697
PET-UNK-14142a25-1
0.673
MIK-ENA-37e0b697-1
0.673
LUO-POS-9931618f-1
0.673
MIK-ENA-794411b8-1
0.673
LUO-POS-9931618f-2
0.673
PET-UNK-14142a25-10
0.673
EDJ-MED-8bb691af-8
0.673
PET-UNK-14142a25-11
0.648
PET-UNK-14142a25-2
0.648
PET-UNK-14142a25-8
0.645
PET-UNK-14142a25-17
0.645
PET-UNK-14142a25-6
0.619
PET-UNK-14142a25-15
0.619
EDJ-MED-a12e3a20-2
0.618
EDJ-MED-8bb691af-9
0.598
EDJ-MED-fed7ac0b-1
0.579
EDJ-MED-fd8ed875-3
0.575
MAT-POS-1bed62cf-2
0.575
LUO-POS-868e8996-7
0.575
LUO-POS-868e8996-8
0.575
JOH-MSK-4bb3d434-1
0.571
EDJ-MED-7587a9ee-4
0.568
EDJ-MED-8bb691af-7
0.566
EDJ-MED-fed7ac0b-4
0.565
EDJ-MED-fd8ed875-1
0.565
PET-UNK-4c71d490-3
0.560
PET-UNK-4c71d490-7
0.560
EDJ-MED-33064c06-3
0.559
ALP-POS-c3a90b22-5
0.557
PET-UNK-4c71d490-1
0.556
PET-UNK-4c71d490-5
0.556
EDJ-MED-fd8ed875-5
0.556
EDJ-MED-33064c06-1
0.556
EDJ-MED-33064c06-2
0.552
EDJ-MED-33064c06-18
0.552
EDJ-MED-a6bd6de0-1
0.551
EDJ-MED-b0f3342b-1
0.551
EDJ-MED-33064c06-5
0.551
EDJ-MED-33064c06-12
0.551
EDJ-MED-4cb9dd84-1
0.547
MIC-UNK-eb20c3e1-2
0.547
EDJ-MED-33064c06-8
0.547
VLA-UNK-61877630-6
0.542
VLA-UNK-8e615992-5
0.542
EDJ-MED-3af0740c-1
0.542
EDJ-MED-33064c06-15
0.542
EDJ-MED-33064c06-9
0.542
ALP-POS-c3a90b22-12
0.542
LUO-POS-8c3e556a-2
0.540
EDG-MED-b1ef7fe3-1
0.540
LUO-POS-8c3e556a-1
0.540
EDG-MED-b1ef7fe3-4
0.540
EDJ-MED-33064c06-14
0.538
VLA-UNK-61877630-4
0.534
VLA-UNK-8e615992-1
0.534
ALP-POS-c3a90b22-11
0.533
EDJ-MED-33064c06-10
0.533
EDJ-MED-33064c06-6
0.533
VLA-UNK-8e615992-2
0.530
VLA-UNK-61877630-5
0.530
EDJ-MED-33064c06-4
0.529
EDJ-MED-33064c06-17
0.529
ALP-POS-afe0272e-2
0.526
LUO-POS-e1dab717-2
0.525
EDJ-MED-976a33d5-1
0.525
MAT-POS-576f7758-2
0.525
MAT-POS-e48723dc-1
0.525
VLA-UNK-8e615992-4
0.525
VLA-UNK-61877630-3
0.525
MAT-POS-e48723dc-2
0.525
EDJ-MED-cc48ee33-7
0.521
EDJ-MED-0d144977-3
0.521
MAT-POS-ddfe83c6-1
0.521
MAT-POS-38eb6498-6
0.521
ALP-POS-c3a90b22-3
0.521
PET-UNK-7e9559de-3
0.521
EDJ-MED-33064c06-13
0.521
PET-UNK-7e9559de-6
0.521
EDJ-MED-98c0a822-4
0.521
EDJ-MED-0d144977-2
0.517
EDG-MED-b1ef7fe3-2
0.517
EDJ-MED-b6c6ee2b-6
0.517
EDJ-MED-98c0a822-3
0.517
ALP-POS-c3a90b22-1
0.517
EDJ-MED-33064c06-11
0.516
ALP-POS-c3a90b22-9
0.516
EDJ-MED-43f8f7d6-5
0.513
LUO-POS-868e8996-12
0.513
ALP-POS-e266d783-1
0.513
EDJ-MED-8bb691af-4
0.513
MAT-POS-853c0ffa-2
0.513
MAT-POS-c7726e07-5
0.513
LUO-POS-868e8996-11
0.513
MAT-POS-c7726e07-6
0.513
LUO-POS-868e8996-5
0.513
LUO-POS-868e8996-6
0.513
EDG-MED-b1ef7fe3-3
0.513