Molecular Properties | |
SMILES: | N#CC1(NC(=O)CN2CC3(CCN(c4cncc5ccccc45)C3=O)c3cc(Cl)ccc3C2=O)CC1 |
MW: | 499.14 |
Fraction sp3: | 0.3 |
HBA: | 5 |
HBD: | 1 |
Rotatable Bonds: | 4 |
TPSA: | 106.4 |
cLogP: | 3.19 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
cyanohydrin
N-C-Hal or cyano methyl
MIK-ENA-37e0b697-1
0.794
PET-UNK-14142a25-1
0.794
LUO-POS-9931618f-1
0.794
MIK-ENA-794411b8-1
0.794
EDJ-MED-8bb691af-8
0.794
PET-UNK-14142a25-10
0.794
LUO-POS-9931618f-2
0.794
EDJ-MED-33064c06-17
0.779
JOH-MSK-4bb3d434-1
0.760
EDJ-MED-33064c06-8
0.757
EDJ-MED-33064c06-2
0.748
EDJ-MED-33064c06-18
0.748
EDJ-MED-33064c06-14
0.743
EDJ-MED-4cb9dd84-1
0.740
PET-UNK-aa57768f-8
0.737
PET-UNK-aa57768f-2
0.737
EDJ-MED-3af0740c-1
0.733
EDJ-MED-33064c06-1
0.733
EDJ-MED-33064c06-5
0.726
EDJ-MED-33064c06-12
0.726
ALP-POS-c3a90b22-11
0.720
EDJ-MED-33064c06-3
0.720
EDJ-MED-33064c06-10
0.720
ALP-POS-c3a90b22-12
0.713
EDJ-MED-33064c06-9
0.713
EDJ-MED-33064c06-4
0.713
PET-UNK-aa57768f-3
0.703
PET-UNK-aa57768f-9
0.703
EDJ-MED-33064c06-6
0.700
MAT-POS-69786b79-4
0.694
ALP-POS-c3a90b22-5
0.689
PET-UNK-14142a25-11
0.679
PET-UNK-14142a25-2
0.679
ALP-POS-c3a90b22-8
0.679
EDJ-MED-0d144977-3
0.661
EDJ-MED-cc48ee33-7
0.661
EDJ-MED-40e596c8-4
0.658
EDJ-MED-0d144977-2
0.657
PET-UNK-6af7266d-1
0.648
PET-UNK-6af7266d-3
0.648
PET-UNK-37c7074c-1
0.648
PET-UNK-37c7074c-3
0.648
PET-UNK-37c7074c-2
0.648
PET-UNK-37c7074c-4
0.648
EDJ-MED-40e596c8-5
0.645
PET-UNK-aa57768f-1
0.642
PET-UNK-aa57768f-7
0.642
EDG-MED-b1ef7fe3-1
0.642
EDG-MED-b1ef7fe3-4
0.642
LUO-POS-8c3e556a-1
0.642
LUO-POS-8c3e556a-2
0.642
EDJ-MED-9f4ac58c-2
0.640
EDJ-MED-0d144977-1
0.631
PET-UNK-aa57768f-5
0.630
PET-UNK-aa57768f-11
0.630
EDJ-MED-0d144977-4
0.625
EDJ-MED-0d144977-5
0.625
MAT-POS-576f7758-2
0.622
EDJ-MED-976a33d5-1
0.622
MAT-POS-e48723dc-2
0.622
LUO-POS-e1dab717-2
0.622
MAT-POS-e48723dc-1
0.622
MAT-POS-38eb6498-6
0.616
EDJ-MED-cc48ee33-2
0.614
VLA-UNK-61877630-5
0.613
VLA-UNK-8e615992-2
0.613
EDG-MED-b1ef7fe3-2
0.613
EDJ-MED-b6c6ee2b-6
0.613
ALP-POS-afe0272e-2
0.611
ALP-POS-c3a90b22-1
0.611
EDJ-MED-98c0a822-3
0.611
EDG-MED-b1ef7fe3-3
0.607
MAT-POS-ddfe83c6-1
0.602
PET-UNK-aa57768f-6
0.600
PET-UNK-aa57768f-12
0.600
EDJ-MED-7d88f880-1
0.600
ALP-POS-c3a90b22-3
0.600
EDJ-MED-98c0a822-4
0.600
EDJ-MED-33064c06-13
0.600
EDJ-MED-59d5ca70-1
0.598
EDJ-MED-4cb9dd84-2
0.593
MIK-ENA-434a856c-1
0.593
MIK-ENA-93ef1e28-1
0.593
VLA-UNK-61877630-4
0.589
VLA-UNK-8e615992-1
0.589
PET-UNK-4c71d490-3
0.588
PET-UNK-4c71d490-7
0.588
EDJ-MED-33064c06-11
0.580
ALP-POS-c3a90b22-9
0.580
ALP-POS-ecbed2ba-14
0.579
EDJ-MED-9f4ac58c-6
0.578
MAT-POS-853c0ffa-1
0.570
MAT-POS-1d5ab790-3
0.570
EDJ-MED-b6c6ee2b-5
0.566
MAT-POS-38eb6498-4
0.566
LUO-POS-868e8996-7
0.561
LUO-POS-868e8996-8
0.561
MAT-POS-1bed62cf-2
0.561
MAT-POS-e75f6e44-11
0.559
MAT-POS-69786b79-3
0.557