Molecular Properties | |
SMILES: | CNC(=O)C1(N2CC3(C(=O)N(c4cncc5ccccc45)C=C3F)c3cc(Cl)ccc3C2=O)CC1 |
MW: | 490.12 |
Fraction sp3: | 0.23 |
HBA: | 4 |
HBD: | 1 |
Rotatable Bonds: | 3 |
TPSA: | 82.61 |
cLogP: | 3.72 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Dye 11
Beta halo carbonyl
EDJ-MED-fd8ed875-5
0.704
EDJ-MED-fd8ed875-4
0.651
EDJ-MED-fd8ed875-2
0.649
EDJ-MED-7e491f08-2
0.596
PET-UNK-14142a25-18
0.586
PET-UNK-14142a25-9
0.586
LUO-POS-e1dab717-2
0.583
MAT-POS-e48723dc-1
0.583
EDJ-MED-976a33d5-1
0.583
MAT-POS-576f7758-2
0.583
MAT-POS-e48723dc-2
0.583
PET-UNK-14142a25-5
0.571
PET-UNK-14142a25-14
0.571
PET-UNK-14142a25-3
0.568
LUO-POS-e1dab717-14
0.568
PET-UNK-14142a25-12
0.568
PET-UNK-4c71d490-6
0.558
PET-UNK-4c71d490-2
0.558
EDJ-MED-dbcb2afb-1
0.558
PET-UNK-4c71d490-8
0.555
PET-UNK-4c71d490-4
0.555
EDJ-MED-fed7ac0b-2
0.555
PET-UNK-14142a25-7
0.554
PET-UNK-14142a25-16
0.554
EDJ-MED-98c0a822-3
0.546
ALP-POS-c3a90b22-1
0.546
EDJ-MED-33064c06-11
0.532
ALP-POS-c3a90b22-9
0.532
EDJ-MED-33064c06-13
0.512
ALP-POS-c3a90b22-3
0.512
EDJ-MED-98c0a822-4
0.512
EDJ-MED-fd8ed875-1
0.504
EDJ-MED-fd8ed875-3
0.500
EDJ-MED-a12e3a20-2
0.488
PET-UNK-14142a25-1
0.479
LUO-POS-9931618f-1
0.479
LUO-POS-9931618f-2
0.479
PET-UNK-14142a25-10
0.479
EDJ-MED-8bb691af-8
0.479
MIK-ENA-37e0b697-1
0.479
MIK-ENA-794411b8-1
0.479
EDJ-MED-b6c6ee2b-7
0.468
EDJ-MED-59d5ca70-1
0.465
ALP-POS-c3a90b22-5
0.460
LUO-POS-e1dab717-4
0.460
EDJ-MED-5cd3920d-4
0.457
PET-UNK-14142a25-8
0.452
PET-UNK-14142a25-17
0.452
PET-UNK-14142a25-11
0.452
PET-UNK-14142a25-2
0.452
VLA-UNK-61877630-6
0.449
VLA-UNK-8e615992-5
0.449
EDJ-MED-976a33d5-3
0.448
EDJ-MED-8bb691af-9
0.448
JOH-MSK-4bb3d434-1
0.447
EDJ-MED-5cd3920d-3
0.446
EDJ-MED-33064c06-12
0.445
EDJ-MED-8bb691af-7
0.444
PET-UNK-4c71d490-3
0.441
PET-UNK-4c71d490-7
0.441
LUO-POS-868e8996-8
0.440
MAT-POS-1bed62cf-2
0.440
LUO-POS-868e8996-7
0.440
LUO-POS-e1dab717-6
0.435
EDJ-MED-33064c06-2
0.433
VLA-UNK-61877630-3
0.433
EDJ-MED-fed7ac0b-1
0.433
VLA-UNK-8e615992-4
0.433
MAT-POS-69786b79-1
0.432
MAT-POS-576f7758-1
0.432
LUO-POS-e1dab717-1
0.432
ALP-POS-ecbed2ba-7
0.432
MAT-POS-566864e2-3
0.432
MAT-POS-566864e2-4
0.432
EDJ-MED-33064c06-3
0.431
MIC-UNK-eb20c3e1-2
0.430
LUO-POS-5857a86a-3
0.430
EDJ-MED-4cb9dd84-1
0.430
EDJ-MED-7d88f880-2
0.429
JOH-MSK-4bb3d434-4
0.429
EDJ-MED-3af0740c-1
0.426
EDJ-MED-33064c06-1
0.426
PET-UNK-14142a25-13
0.426
PET-UNK-4c71d490-1
0.426
PET-UNK-14142a25-4
0.426
PET-UNK-4c71d490-5
0.426
EDJ-MED-98c0a822-1
0.426
PET-UNK-aa57768f-3
0.426
PET-UNK-aa57768f-9
0.426
EDJ-MED-dfa1d800-5
0.426
JOH-MSK-4bb3d434-5
0.425
JOH-MSK-4bb3d434-3
0.424
EDJ-MED-33064c06-5
0.423
PET-UNK-14142a25-6
0.423
PET-UNK-14142a25-15
0.423
EDJ-MED-a6bd6de0-1
0.423
EDJ-MED-b0f3342b-1
0.423
EDJ-MED-33064c06-18
0.422
EDJ-MED-fed7ac0b-4
0.422
MIC-UNK-eb20c3e1-4
0.422