Molecular Properties | |
SMILES: | O=C(Nc1cncc2ccccc12)C1CN([C@@H]2CCNC2=O)C(=O)c2ccc(Cl)cc21 |
MW: | 434.11 |
Fraction sp3: | 0.22 |
HBA: | 4 |
HBD: | 2 |
Rotatable Bonds: | 3 |
TPSA: | 91.4 |
cLogP: | 2.95 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
EDJ-MED-43f8f7d6-7
1.000
EDJ-MED-12c4873b-6
1.000
RAL-THA-8f106089-3
1.000
EDJ-MED-d165ed91-5
0.710
EDJ-MED-43f8f7d6-8
0.691
RAL-THA-8f106089-1
0.691
RAL-THA-8f106089-2
0.691
EDJ-MED-12c4873b-8
0.691
MIC-UNK-91acba05-2
0.674
EDJ-MED-eb111c00-1
0.674
PET-UNK-f860268d-2
0.663
PET-UNK-f860268d-5
0.663
EDJ-MED-0047eae5-1
0.656
EDJ-MED-eb111c00-3
0.656
RAL-THA-a9c31980-6
0.647
MIC-UNK-482af05e-4
0.643
PET-UNK-4d432d33-2
0.639
PET-UNK-4d432d33-6
0.639
MAT-POS-acfe5bae-2
0.636
EDJ-MED-015fb6b4-2
0.636
MAT-POS-a54ce14d-2
0.636
MAT-POS-a54ce14d-3
0.636
PET-UNK-4d432d33-5
0.633
PET-UNK-4d432d33-1
0.633
MAT-POS-777f5926-2
0.631
EDJ-MED-12c4873b-5
0.631
RAL-THA-952697e1-3
0.631
RAL-THA-952697e1-4
0.631
RAL-THA-a9c31980-5
0.631
RAL-THA-a9c31980-9
0.629
LUO-POS-868e8996-3
0.627
LUO-POS-868e8996-4
0.627
RAL-THA-a9c31980-1
0.627
PET-UNK-c7ac4d9e-1
0.624
RAL-THA-5e0a6f1a-1
0.624
PET-UNK-c7ac4d9e-2
0.624
EDJ-MED-43f8f7d6-4
0.621
EDJ-MED-12c4873b-4
0.620
MIC-UNK-482af05e-3
0.620
EDJ-MED-eb111c00-4
0.620
MAT-POS-acfe5bae-3
0.620
EDJ-MED-43f8f7d6-1
0.620
LUO-POS-3f66b338-1
0.620
EDJ-MED-0047eae5-2
0.614
RAL-THA-a9c31980-4
0.612
EDJ-MED-c99b2211-2
0.612
PET-UNK-37251634-16
0.610
PET-UNK-37251634-8
0.610
RAL-THA-a9c31980-2
0.610
MAT-POS-e2d70d27-1
0.608
JOH-UNI-6b98e24c-1
0.606
RAL-THA-a9c31980-3
0.606
EDJ-MED-43f8f7d6-3
0.606
RAL-THA-a9c31980-8
0.604
EDJ-MED-eb111c00-2
0.602
JOH-UNI-6b98e24c-2
0.596
ALP-POS-b3e0acc5-1
0.596
LUO-POS-8701f4c8-1
0.596
EDJ-MED-12c4873b-2
0.596
EDJ-MED-43f8f7d6-2
0.596
EDJ-MED-cc48ee33-1
0.594
EDJ-MED-c99b2211-1
0.594
PET-UNK-37251634-2
0.589
PET-UNK-37251634-15
0.589
PET-UNK-37251634-6
0.589
PET-UNK-37251634-7
0.589
PET-UNK-37251634-10
0.589
PET-UNK-37251634-14
0.589
EDJ-MED-43f8f7d6-6
0.589
PET-UNK-8f269638-1
0.585
PET-UNK-8f269638-2
0.585
EDJ-MED-cc48ee33-6
0.583
PET-UNK-37251634-5
0.583
PET-UNK-37251634-13
0.583
PET-UNK-37251634-1
0.579
PET-UNK-37251634-9
0.579
MIC-UNK-91acba05-1
0.577
ALP-POS-477dc5b7-2
0.577
EDJ-MED-92e193ae-1
0.577
EDJ-MED-92e193ae-2
0.577
ROB-UNI-322e8f70-3
0.577
MAT-POS-22e8b45a-1
0.577
MAT-POS-865c3497-1
0.577
MAT-POS-865c3497-2
0.577
MIC-UNK-91acba05-5
0.577
PET-UNK-37251634-3
0.574
PET-UNK-37251634-4
0.574
PET-UNK-37251634-11
0.574
PET-UNK-37251634-12
0.574
PET-UNK-d62a9a75-4
0.569
ALP-POS-c56c1477-3
0.569
PET-UNK-d62a9a75-2
0.569
PET-UNK-d62a9a75-1
0.569
PET-UNK-d62a9a75-3
0.569
EDJ-MED-968bafd9-1
0.564
MAR-UCB-6ab2ec87-7
0.561
TET-ENA-df1c4375-1
0.554
MAT-POS-acfe5bae-4
0.554
MAR-UCB-6ab2ec87-6
0.551
ALP-POS-a577c8a2-2
0.545