Molecule Details
| Molecular Properties | |
| SMILES: | N#CC1(NC(=O)CN2Cc3ccc(Cl)cc3C3(CCN(c4cncc5ccccc45)C3=O)C2)CC1 |
| MW: | 485.16 |
| Fraction sp3: | 0.33 |
| HBA: | 5 |
| HBD: | 1 |
| Rotatable Bonds: | 4 |
| TPSA: | 89.33 |
| cLogP: | 3.55 |
| Covalent Warhead: | ✗ |
| Covalent Fragment: | ✗ |
cyanohydrin
N-C-Hal or cyano methyl
MAT-POS-69786b79-3
0.800
ALP-POS-ecbed2ba-14
0.792
LUO-POS-868e8996-11
0.786
LUO-POS-868e8996-12
0.786
MAT-POS-c7726e07-6
0.786
EDJ-MED-8bb691af-4
0.786
MAT-POS-c7726e07-5
0.786
MAT-POS-e75f6e44-3
0.784
MAT-POS-e75f6e44-11
0.779
LUO-POS-e1dab717-19
0.765
MAT-POS-e75f6e44-1
0.757
EDJ-MED-6b23330e-1
0.750
MAT-POS-e75f6e44-17
0.743
EDJ-MED-6b23330e-3
0.741
MAT-POS-566864e2-2
0.740
MAT-POS-69786b79-2
0.740
MAT-POS-566864e2-1
0.740
MAT-POS-e75f6e44-5
0.740
ALP-POS-ecbed2ba-12
0.740
BRU-THA-ae0174a8-1
0.740
EDJ-MED-6b23330e-2
0.733
EDJ-MED-6b23330e-5
0.733
MAT-POS-e75f6e44-4
0.733
EDJ-MED-6b23330e-7
0.733
MAT-POS-e75f6e44-2
0.733
MAT-POS-e75f6e44-7
0.726
EDJ-MED-6b23330e-4
0.726
MIK-ENA-4a1c9a78-1
0.724
MIK-ENA-1494235a-1
0.724
MIK-ENA-4ed700b1-1
0.724
MAT-POS-e75f6e44-20
0.722
EDJ-MED-6b23330e-6
0.720
MAT-POS-e75f6e44-6
0.720
MAT-POS-e75f6e44-12
0.720
MAT-POS-e75f6e44-13
0.720
MAT-POS-e75f6e44-15
0.720
MAT-POS-e75f6e44-19
0.720
EDJ-MED-33064c06-16
0.713
MAT-POS-e75f6e44-10
0.713
MAT-POS-e75f6e44-14
0.713
MAT-POS-e75f6e44-18
0.706
MAT-POS-e75f6e44-8
0.700
MAT-POS-e75f6e44-9
0.700
MAT-POS-e75f6e44-16
0.700
MAT-POS-e75f6e44-21
0.700
EDJ-MED-33064c06-15
0.694
MIK-ENA-9eb8d9fb-1
0.679
ALP-POS-c3a90b22-6
0.673
ALP-POS-133e7cd9-1
0.670
ALP-POS-c3a90b22-7
0.670
VLA-UNK-3bd6fc51-1
0.657
MAT-POS-ddfe83c6-6
0.654
EDJ-MED-40e596c8-1
0.648
EDJ-MED-40e596c8-3
0.637
ALP-POS-ecbed2ba-8
0.628
ALP-POS-ecbed2ba-4
0.625
EDJ-MED-8bb691af-6
0.625
MIK-ENA-5d9157e9-2
0.625
MIK-ENA-5d9157e9-1
0.625
MAT-POS-38eb6498-5
0.619
EDJ-MED-40e596c8-2
0.619
ALP-POS-ecbed2ba-15
0.617
MIK-ENA-4bb8c98f-1
0.616
LUO-POS-b4dec3be-1
0.616
MIK-ENA-610c7cf9-1
0.616
LUO-POS-b4dec3be-2
0.616
EDJ-MED-accc2c4d-1
0.616
MAT-POS-b4d6b7fc-5
0.616
EDJ-MED-accc2c4d-3
0.613
EDJ-MED-accc2c4d-4
0.613
LUO-POS-ed2cfb03-2
0.611
PET-UNK-7e9559de-4
0.611
MAT-POS-96396902-1
0.611
EDJ-MED-4cb9dd84-3
0.611
PET-UNK-7e9559de-1
0.611
VLA-UNK-5d8210f0-2
0.607
MIK-ENA-f73d8b60-1
0.605
EDJ-MED-b6c6ee2b-2
0.605
MAT-POS-69786b79-1
0.604
LUO-POS-e1dab717-1
0.604
MAT-POS-576f7758-1
0.604
MAT-POS-566864e2-3
0.604
ALP-POS-ecbed2ba-7
0.604
MAT-POS-566864e2-4
0.604
ALP-POS-afe0272e-1
0.600
EDJ-MED-4138fde9-7
0.598
EDJ-MED-7587a9ee-3
0.598
ALP-POS-c3a90b22-2
0.593
ALP-POS-ecbed2ba-17
0.591
ALP-POS-ecbed2ba-22
0.590
ALP-POS-ecbed2ba-16
0.590
PET-UNK-94036022-9
0.588
PET-UNK-94036022-2
0.588
ALP-POS-ecbed2ba-20
0.587
ALP-POS-ecbed2ba-13
0.586
MAT-POS-b4d6b7fc-7
0.585
ALP-POS-ecbed2ba-18
0.584
ALP-POS-ecbed2ba-11
0.583
EDJ-MED-accc2c4d-2
0.583
ALP-POS-ecbed2ba-9
0.583