Molecular Properties | |
SMILES: | O=C(Nc1cncc2ccccc12)C1CN(Cc2nccs2)C(=O)c2ccc(Cl)cc21 |
MW: | 448.08 |
Fraction sp3: | 0.13 |
HBA: | 5 |
HBD: | 1 |
Rotatable Bonds: | 4 |
TPSA: | 75.19 |
cLogP: | 4.72 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
PET-UNK-37251634-15
1.000
PET-UNK-37251634-12
0.778
PET-UNK-37251634-4
0.778
PET-UNK-37251634-8
0.733
PET-UNK-37251634-16
0.733
PET-UNK-37251634-6
0.725
PET-UNK-37251634-14
0.725
EDJ-MED-eb111c00-3
0.719
PET-UNK-37251634-10
0.709
PET-UNK-37251634-2
0.709
PET-UNK-f860268d-2
0.708
PET-UNK-f860268d-5
0.708
PET-UNK-37251634-5
0.702
PET-UNK-d62a9a75-1
0.702
PET-UNK-d62a9a75-2
0.702
PET-UNK-d62a9a75-3
0.702
EDJ-MED-cc48ee33-6
0.702
PET-UNK-37251634-13
0.702
PET-UNK-d62a9a75-4
0.702
PET-UNK-4d432d33-2
0.701
PET-UNK-4d432d33-6
0.701
PET-UNK-37251634-1
0.699
PET-UNK-37251634-9
0.699
EDJ-MED-eb111c00-4
0.697
PET-UNK-4d432d33-1
0.694
PET-UNK-4d432d33-5
0.694
PET-UNK-37251634-3
0.692
PET-UNK-37251634-11
0.692
MIC-UNK-482af05e-4
0.687
RAL-THA-5e0a6f1a-1
0.683
PET-UNK-c7ac4d9e-1
0.683
PET-UNK-c7ac4d9e-2
0.683
EDJ-MED-015fb6b4-2
0.680
MIC-UNK-482af05e-3
0.680
MAT-POS-acfe5bae-2
0.680
MAT-POS-a54ce14d-2
0.680
MAT-POS-a54ce14d-3
0.680
EDJ-MED-eb111c00-2
0.676
ALP-POS-b3e0acc5-1
0.670
RAL-THA-a9c31980-6
0.657
LUO-POS-868e8996-3
0.654
RAL-THA-a9c31980-4
0.654
EDJ-MED-c99b2211-2
0.654
LUO-POS-868e8996-4
0.654
RAL-THA-a9c31980-1
0.654
EDJ-MED-c99b2211-1
0.651
RAL-THA-a9c31980-2
0.651
JOH-UNI-6b98e24c-1
0.648
EDJ-MED-43f8f7d6-3
0.648
RAL-THA-a9c31980-3
0.648
EDJ-MED-43f8f7d6-4
0.648
RAL-THA-a9c31980-5
0.642
RAL-THA-a9c31980-9
0.639
EDJ-MED-eb111c00-1
0.633
MIC-UNK-91acba05-2
0.633
RAL-THA-a9c31980-8
0.630
EDJ-MED-43f8f7d6-6
0.630
PET-UNK-5ba9a1cb-3
0.620
EDJ-MED-0047eae5-1
0.618
MAT-POS-acfe5bae-3
0.600
EDJ-MED-0047eae5-2
0.594
EDJ-MED-968bafd9-1
0.589
EDJ-MED-43f8f7d6-8
0.589
RAL-THA-8f106089-3
0.589
EDJ-MED-43f8f7d6-7
0.589
EDJ-MED-12c4873b-6
0.589
EDJ-MED-12c4873b-8
0.589
RAL-THA-8f106089-2
0.589
RAL-THA-8f106089-1
0.589
RAL-THA-8f106089-4
0.589
EDJ-MED-12c4873b-4
0.585
LUO-POS-3f66b338-1
0.585
EDJ-MED-43f8f7d6-1
0.585
PET-UNK-8f269638-1
0.582
PET-UNK-8f269638-2
0.582
JOH-UNI-6b98e24c-2
0.578
MAT-POS-e2d70d27-1
0.574
MAT-POS-c7726e07-1
0.573
EDJ-MED-0186a59b-5
0.573
MAT-POS-e119ab4f-1
0.573
MAT-POS-c7726e07-2
0.573
ALP-POS-c56c1477-3
0.566
PET-UNK-f360ae44-15
0.565
PET-UNK-3324058f-5
0.565
PET-UNK-3324058f-1
0.565
PET-UNK-f360ae44-7
0.565
PET-UNK-c671f938-1
0.565
PET-UNK-c671f938-5
0.565
LUO-POS-8701f4c8-1
0.564
EDJ-MED-12c4873b-2
0.564
EDJ-MED-43f8f7d6-2
0.564
EDJ-MED-cc48ee33-1
0.562
EDJ-MED-e69ed63d-15
0.557
TET-ENA-df1c4375-1
0.552
MAT-POS-acfe5bae-4
0.552
EDJ-MED-e69ed63d-11
0.544
EDJ-MED-e69ed63d-7
0.544
EDJ-MED-e69ed63d-13
0.543
EDJ-MED-e69ed63d-9
0.543
EDJ-MED-41558c53-9
0.543