Molecular Properties | |
SMILES: | O=C(Nc1cncc2cc(Cl)ccc12)[C@@H]1CN(Cc2nnco2)C(=O)c2ccc(Cl)cc21 |
MW: | 467.06 |
Fraction sp3: | 0.14 |
HBA: | 6 |
HBD: | 1 |
Rotatable Bonds: | 4 |
TPSA: | 101.22 |
cLogP: | 4.3 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
PET-UNK-3324058f-6
1.000
PET-UNK-3324058f-1
0.835
PET-UNK-3324058f-5
0.835
PET-UNK-3324058f-3
0.818
PET-UNK-3324058f-7
0.818
PET-UNK-3324058f-4
0.796
PET-UNK-3324058f-8
0.796
PET-UNK-37251634-11
0.794
PET-UNK-37251634-3
0.794
PET-UNK-c671f938-2
0.713
PET-UNK-c671f938-6
0.713
EDJ-MED-41558c53-5
0.703
EDJ-MED-41558c53-9
0.702
EDJ-MED-41558c53-13
0.677
EDJ-MED-41558c53-11
0.673
LUO-POS-74179f4f-1
0.660
EDJ-MED-0186a59b-6
0.660
LUO-POS-edefcc0e-1
0.660
EDG-MED-e300b289-1
0.635
EDJ-MED-41558c53-7
0.635
EDG-MED-e300b289-3
0.632
EDG-MED-e300b289-2
0.623
PET-UNK-37251634-6
0.611
PET-UNK-37251634-14
0.611
EDJ-MED-41558c53-6
0.593
PET-UNK-d62a9a75-2
0.591
PET-UNK-d62a9a75-4
0.591
PET-UNK-c671f938-1
0.590
PET-UNK-c671f938-5
0.590
EDJ-MED-41558c53-10
0.589
PET-UNK-c671f938-7
0.589
PET-UNK-c671f938-3
0.589
EDJ-MED-41558c53-1
0.577
PET-UNK-37251634-5
0.577
PET-UNK-37251634-13
0.577
PET-UNK-37251634-1
0.573
PET-UNK-37251634-9
0.573
PET-UNK-37251634-4
0.568
PET-UNK-37251634-12
0.568
PET-UNK-c671f938-4
0.568
PET-UNK-c671f938-8
0.568
EDJ-MED-41558c53-12
0.564
PET-UNK-d62a9a75-1
0.562
PET-UNK-d62a9a75-3
0.562
EDJ-MED-41558c53-14
0.562
PET-UNK-f860268d-2
0.558
PET-UNK-f860268d-5
0.558
EDJ-MED-41558c53-8
0.558
EDJ-MED-41558c53-3
0.556
MAT-POS-c7726e07-2
0.555
MAT-POS-c7726e07-1
0.555
MAT-POS-e119ab4f-1
0.555
EDJ-MED-0186a59b-5
0.555
EDJ-MED-0186a59b-7
0.554
MAT-POS-2e8b2191-12
0.554
PET-UNK-37251634-2
0.554
PET-UNK-37251634-10
0.554
EDJ-MED-e69ed63d-7
0.554
EDJ-MED-e69ed63d-17
0.553
EDJ-MED-e69ed63d-8
0.553
EDJ-MED-e69ed63d-6
0.553
PET-UNK-4d432d33-6
0.552
PET-UNK-4d432d33-2
0.552
EDJ-MED-cc48ee33-6
0.549
EDJ-MED-e69ed63d-5
0.547
EDJ-MED-d165ed91-3
0.547
PET-UNK-37251634-16
0.545
PET-UNK-37251634-8
0.545
EDJ-MED-d165ed91-4
0.544
EDJ-MED-c99b2211-4
0.544
EDJ-MED-e69ed63d-12
0.544
EDJ-MED-e69ed63d-18
0.542
PET-UNK-37251634-7
0.540
PET-UNK-37251634-15
0.540
EDJ-MED-e69ed63d-11
0.540
EDJ-MED-e69ed63d-15
0.539
EDJ-MED-e69ed63d-13
0.539
EDJ-MED-e69ed63d-14
0.538
EDJ-MED-e69ed63d-16
0.538
EDJ-MED-eb111c00-3
0.538
EDJ-MED-eb111c00-4
0.537
MIC-UNK-482af05e-3
0.537
EDJ-MED-e69ed63d-1
0.535
EDJ-MED-e69ed63d-3
0.535
EDJ-MED-e69ed63d-2
0.534
MAT-POS-b4d6b7fc-2
0.534
PET-UNK-4d432d33-1
0.533
PET-UNK-4d432d33-5
0.533
EDJ-MED-e69ed63d-4
0.530
MIC-UNK-482af05e-4
0.528
RAL-THA-5e0a6f1a-1
0.527
EDJ-MED-43f8f7d6-6
0.526
EDJ-MED-e69ed63d-9
0.526
EDJ-MED-c99b2211-3
0.525
MAT-POS-acfe5bae-2
0.523
EDJ-MED-015fb6b4-2
0.523
MAT-POS-a54ce14d-2
0.523
MAT-POS-a54ce14d-3
0.523
EDJ-MED-eb111c00-2
0.523
EDJ-MED-e69ed63d-10
0.521