Molecular Properties | |
SMILES: | O=C(Nc1cncc2ccccc12)[C@@H]1CN(Cc2ccccn2)C(=O)c2ccc(Cl)cc21 |
MW: | 442.12 |
Fraction sp3: | 0.12 |
HBA: | 4 |
HBD: | 1 |
Rotatable Bonds: | 4 |
TPSA: | 75.19 |
cLogP: | 4.66 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
PET-UNK-f360ae44-16
PET-UNK-f360ae44-15
PET-UNK-f360ae44-14
PET-UNK-f360ae44-13
PET-UNK-f360ae44-12
PET-UNK-f360ae44-11
PET-UNK-f360ae44-10
PET-UNK-f360ae44-9
PET-UNK-f360ae44-8
PET-UNK-f360ae44-7
PET-UNK-f360ae44-6
PET-UNK-f360ae44-5
PET-UNK-f360ae44-4
PET-UNK-f360ae44-3
PET-UNK-f360ae44-2
PET-UNK-f360ae44-1
PET-UNK-37251634-16
1.000
PET-UNK-37251634-13
0.778
PET-UNK-37251634-5
0.778
PET-UNK-37251634-9
0.758
PET-UNK-37251634-1
0.758
PET-UNK-37251634-6
0.733
PET-UNK-37251634-7
0.733
PET-UNK-37251634-14
0.733
PET-UNK-37251634-15
0.733
PET-UNK-f860268d-5
0.716
PET-UNK-f860268d-2
0.716
PET-UNK-37251634-10
0.716
PET-UNK-37251634-2
0.716
PET-UNK-d62a9a75-2
0.709
EDJ-MED-cc48ee33-6
0.709
PET-UNK-d62a9a75-4
0.709
PET-UNK-d62a9a75-1
0.709
PET-UNK-d62a9a75-3
0.709
PET-UNK-4d432d33-6
0.708
EDJ-MED-eb111c00-3
0.708
PET-UNK-4d432d33-2
0.708
PET-UNK-4d432d33-1
0.701
PET-UNK-4d432d33-5
0.701
PET-UNK-37251634-4
0.699
PET-UNK-37251634-12
0.699
PET-UNK-37251634-3
0.699
PET-UNK-37251634-11
0.699
MIC-UNK-482af05e-4
0.694
MAT-POS-a54ce14d-2
0.687
MAT-POS-acfe5bae-2
0.687
EDJ-MED-015fb6b4-2
0.687
EDJ-MED-eb111c00-4
0.687
MAT-POS-a54ce14d-3
0.687
MIC-UNK-482af05e-3
0.687
PET-UNK-c7ac4d9e-1
0.673
RAL-THA-5e0a6f1a-1
0.673
PET-UNK-c7ac4d9e-2
0.673
EDJ-MED-eb111c00-2
0.667
LUO-POS-868e8996-4
0.660
ALP-POS-b3e0acc5-1
0.660
EDJ-MED-c99b2211-2
0.660
LUO-POS-868e8996-3
0.660
RAL-THA-a9c31980-1
0.660
RAL-THA-a9c31980-4
0.660
RAL-THA-a9c31980-2
0.657
JOH-UNI-6b98e24c-1
0.654
EDJ-MED-43f8f7d6-4
0.654
EDJ-MED-43f8f7d6-3
0.654
RAL-THA-a9c31980-3
0.654
RAL-THA-a9c31980-5
0.648
RAL-THA-a9c31980-6
0.648
EDJ-MED-c99b2211-1
0.642
EDJ-MED-eb111c00-1
0.639
MIC-UNK-91acba05-2
0.639
RAL-THA-a9c31980-8
0.636
EDJ-MED-43f8f7d6-6
0.636
RAL-THA-a9c31980-9
0.630
RAL-THA-8f106089-4
0.610
EDJ-MED-43f8f7d6-7
0.610
EDJ-MED-12c4873b-6
0.610
RAL-THA-8f106089-3
0.610
EDJ-MED-0047eae5-1
0.608
EDJ-MED-12c4873b-4
0.606
EDJ-MED-43f8f7d6-1
0.606
LUO-POS-3f66b338-1
0.606
EDJ-MED-43f8f7d6-8
0.594
MAT-POS-e2d70d27-1
0.594
EDJ-MED-12c4873b-8
0.594
RAL-THA-8f106089-1
0.594
RAL-THA-8f106089-2
0.594
MAT-POS-acfe5bae-3
0.590
EDJ-MED-41558c53-5
0.587
EDJ-MED-0047eae5-2
0.585
JOH-UNI-6b98e24c-2
0.583
PET-UNK-8f269638-2
0.573
PET-UNK-8f269638-1
0.573
EDJ-MED-43f8f7d6-2
0.569
EDJ-MED-12c4873b-2
0.569
LUO-POS-8701f4c8-1
0.569
EDJ-MED-cc48ee33-1
0.568
EDJ-MED-968bafd9-1
0.566
EDJ-MED-41558c53-9
0.563
RAL-THA-6e4c80cf-4
0.561
ALP-POS-c56c1477-3
0.558
EDJ-MED-41558c53-6
0.547
EDJ-MED-0186a59b-6
0.546
LUO-POS-edefcc0e-1
0.546
LUO-POS-74179f4f-1
0.546
PET-UNK-3324058f-2
0.545
PET-UNK-3324058f-6
0.545
MAT-POS-acfe5bae-4
0.543
TET-ENA-df1c4375-1
0.543
PET-UNK-f360ae44-8
0.543
PET-UNK-f360ae44-16
0.543
PET-UNK-c671f938-2
0.543
PET-UNK-c671f938-6
0.543
MAT-POS-c7726e07-1
0.536
MAT-POS-c7726e07-2
0.536
MAT-POS-e119ab4f-1
0.536
EDJ-MED-0186a59b-5
0.536