Molecule Details
| Molecular Properties | |
| SMILES: | O=C1N(c2cncc3ccccc23)CCC12CN(CC(F)(F)Cl)Cc1ccc(Cl)cc12 |
| MW: | 461.09 |
| Fraction sp3: | 0.3 |
| HBA: | 3 |
| HBD: | 0 |
| Rotatable Bonds: | 3 |
| TPSA: | 36.44 |
| cLogP: | 5.21 |
| Covalent Warhead: | ✗ |
| Covalent Fragment: | ✗ |
Filter1_2_halo_ether
Filter84_nitrogen_mustard
high halogen content (>3)
Alkyl Halide
EDJ-MED-40e596c8-1
LUO-POS-e1dab717-19
0.734
EDJ-MED-40e596c8-1
0.732
BRU-THA-ae0174a8-1
0.727
EDJ-MED-8bb691af-4
0.719
MAT-POS-c7726e07-5
0.719
LUO-POS-868e8996-11
0.719
MAT-POS-c7726e07-6
0.719
LUO-POS-868e8996-12
0.719
ALP-POS-c3a90b22-6
0.707
EDJ-MED-6b23330e-6
0.706
MIK-ENA-4a1c9a78-1
0.693
MIK-ENA-1494235a-1
0.693
MIK-ENA-4ed700b1-1
0.693
PET-UNK-7e9559de-4
0.686
MAT-POS-96396902-1
0.686
PET-UNK-7e9559de-1
0.686
EDJ-MED-6b23330e-2
0.686
EDJ-MED-6b23330e-7
0.686
MAT-POS-e75f6e44-2
0.686
MAT-POS-69786b79-3
0.683
EDJ-MED-6b23330e-4
0.680
ALP-POS-ecbed2ba-12
0.676
MAT-POS-566864e2-2
0.676
MAT-POS-e75f6e44-5
0.676
ALP-POS-ecbed2ba-14
0.676
MAT-POS-69786b79-2
0.676
MAT-POS-566864e2-1
0.676
MAT-POS-e75f6e44-1
0.676
MAT-POS-e75f6e44-15
0.673
EDJ-MED-6b23330e-1
0.670
MAT-POS-e75f6e44-4
0.670
EDJ-MED-6b23330e-5
0.670
ALP-POS-c3a90b22-7
0.670
MAT-POS-e75f6e44-3
0.670
EDJ-MED-40e596c8-2
0.663
MAT-POS-e75f6e44-7
0.663
MAT-POS-e75f6e44-17
0.663
MAT-POS-e75f6e44-18
0.660
EDJ-MED-7587a9ee-3
0.660
MAT-POS-e75f6e44-6
0.657
MAT-POS-e75f6e44-12
0.657
MAT-POS-e75f6e44-13
0.657
MAT-POS-69786b79-4
0.657
MAT-POS-e75f6e44-19
0.657
MAT-POS-e75f6e44-9
0.654
MAT-POS-e75f6e44-21
0.654
MAT-POS-e75f6e44-8
0.654
EDJ-MED-33064c06-16
0.651
EDJ-MED-40e596c8-3
0.651
MAT-POS-e75f6e44-10
0.651
MAT-POS-e75f6e44-11
0.651
MAT-POS-e75f6e44-14
0.651
EDJ-MED-6b23330e-3
0.648
MIK-ENA-9eb8d9fb-1
0.648
VLA-UNK-61877630-10
0.648
EDJ-MED-5cd3920d-6
0.648
ALP-POS-ecbed2ba-20
0.646
MAT-POS-e75f6e44-20
0.645
ALP-POS-ecbed2ba-18
0.641
EDJ-MED-3707c4bc-2
0.641
LUO-POS-ed2cfb03-2
0.640
MAT-POS-e75f6e44-16
0.639
EDJ-MED-accc2c4d-1
0.629
ALP-POS-ecbed2ba-10
0.629
EDJ-MED-4138fde9-8
0.629
EDJ-MED-3707c4bc-1
0.625
ALP-POS-ecbed2ba-3
0.625
PET-UNK-94036022-3
0.625
PET-UNK-94036022-10
0.625
EDJ-MED-accc2c4d-3
0.625
ALP-POS-133e7cd9-1
0.621
EDJ-MED-5cd3920d-5
0.617
ALP-POS-ecbed2ba-5
0.617
MAT-POS-576f7758-1
0.615
LUO-POS-ed2cfb03-1
0.615
MAT-POS-566864e2-4
0.615
ALP-POS-ecbed2ba-7
0.615
LUO-POS-e1dab717-1
0.615
MAT-POS-566864e2-3
0.615
MAT-POS-69786b79-1
0.615
PET-UNK-94036022-9
0.613
PET-UNK-94036022-2
0.613
EDJ-MED-4138fde9-9
0.611
ALP-POS-ecbed2ba-13
0.611
EDJ-MED-accc2c4d-4
0.610
MIK-ENA-5d9157e9-1
0.607
EDJ-MED-8bb691af-6
0.607
ALP-POS-ecbed2ba-9
0.607
ALP-POS-ecbed2ba-19
0.607
MIK-ENA-5d9157e9-2
0.607
ALP-POS-ecbed2ba-4
0.607
ALP-POS-c3a90b22-2
0.604
EDJ-MED-cc48ee33-3
0.604
ALP-POS-ecbed2ba-17
0.602
ALP-POS-ecbed2ba-6
0.602
EDJ-MED-cc48ee33-5
0.602
ALP-POS-ecbed2ba-16
0.600
EDJ-MED-59d5ca70-2
0.600
EDJ-MED-cc48ee33-4
0.598
EDJ-MED-7587a9ee-2
0.598