Molecular Properties | |
SMILES: | CNC(=O)C1(N2CC3(C(=O)N(c4cncc5ccccc45)CCN3C)c3cc(Cl)ccc3C2=O)CC1 |
MW: | 503.17 |
Fraction sp3: | 0.33 |
HBA: | 5 |
HBD: | 1 |
Rotatable Bonds: | 3 |
TPSA: | 85.85 |
cLogP: | 2.8 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
PET-UNK-14142a25-18
1.000
PET-UNK-14142a25-8
0.708
PET-UNK-14142a25-17
0.708
MAT-POS-576f7758-2
0.682
EDJ-MED-976a33d5-1
0.682
LUO-POS-e1dab717-2
0.682
MAT-POS-e48723dc-1
0.682
MAT-POS-e48723dc-2
0.682
PET-UNK-14142a25-3
0.679
LUO-POS-e1dab717-14
0.679
PET-UNK-14142a25-12
0.679
ALP-POS-c3a90b22-1
0.655
EDJ-MED-98c0a822-3
0.655
PET-UNK-14142a25-5
0.652
PET-UNK-14142a25-14
0.652
PET-UNK-14142a25-7
0.646
PET-UNK-14142a25-16
0.646
EDJ-MED-7e491f08-2
0.636
EDJ-MED-dbcb2afb-1
0.623
EDJ-MED-33064c06-11
0.621
ALP-POS-c3a90b22-9
0.621
EDJ-MED-98c0a822-4
0.600
EDJ-MED-33064c06-13
0.600
ALP-POS-c3a90b22-3
0.600
EDJ-MED-fd8ed875-4
0.589
EDJ-MED-fd8ed875-6
0.586
PET-UNK-4c71d490-2
0.581
PET-UNK-4c71d490-6
0.581
EDJ-MED-fed7ac0b-2
0.578
EDJ-MED-fd8ed875-2
0.574
PET-UNK-4c71d490-4
0.564
PET-UNK-4c71d490-8
0.564
EDJ-MED-59d5ca70-1
0.545
LUO-POS-e1dab717-4
0.543
EDJ-MED-8bb691af-8
0.540
MIK-ENA-37e0b697-1
0.540
PET-UNK-14142a25-1
0.540
LUO-POS-9931618f-1
0.540
MIK-ENA-794411b8-1
0.540
LUO-POS-9931618f-2
0.540
PET-UNK-14142a25-10
0.540
PET-UNK-14142a25-2
0.534
PET-UNK-14142a25-11
0.534
EDJ-MED-976a33d5-3
0.530
ALP-POS-c3a90b22-5
0.530
ALP-POS-ecbed2ba-7
0.526
MAT-POS-69786b79-1
0.526
MAT-POS-576f7758-1
0.526
LUO-POS-e1dab717-1
0.526
MAT-POS-566864e2-3
0.526
MAT-POS-566864e2-4
0.526
LUO-POS-e1dab717-13
0.525
ALP-POS-c3a90b22-2
0.517
EDJ-MED-98c0a822-1
0.517
VLA-UNK-61877630-6
0.517
VLA-UNK-8e615992-5
0.517
EDJ-MED-b6c6ee2b-7
0.512
JOH-MSK-4bb3d434-1
0.504
PET-UNK-14142a25-4
0.504
PET-UNK-14142a25-13
0.504
EDJ-MED-7d88f880-2
0.504
VLA-UNK-61877630-3
0.500
EDJ-MED-5cd3920d-3
0.500
EDJ-MED-5cd3920d-4
0.500
LUO-POS-e1dab717-6
0.500
VLA-UNK-8e615992-4
0.500
EDJ-MED-976a33d5-2
0.496
EDJ-MED-33064c06-7
0.496
LUO-POS-e1dab717-10
0.496
EDJ-MED-98c0a822-2
0.496
EDJ-MED-a12e3a20-2
0.496
ALP-POS-c3a90b22-4
0.492
PET-UNK-14142a25-6
0.488
PET-UNK-14142a25-15
0.488
EDJ-MED-33064c06-5
0.488
EDJ-MED-33064c06-6
0.484
EDJ-MED-33064c06-3
0.484
ALP-POS-c3a90b22-6
0.483
LUO-POS-e1dab717-8
0.481
ALP-POS-c3a90b22-10
0.480
EDJ-MED-33064c06-1
0.480
ALP-POS-133e7cd9-1
0.479
EDJ-MED-33064c06-12
0.476
EDJ-MED-33064c06-14
0.476
EDJ-MED-33064c06-2
0.475
EDJ-MED-33064c06-18
0.475
EDJ-MED-8bb691af-4
0.475
LUO-POS-868e8996-11
0.475
MAT-POS-c7726e07-5
0.475
MAT-POS-c7726e07-6
0.475
LUO-POS-868e8996-12
0.475
EDJ-MED-dfa1d800-1
0.474
EDJ-MED-4138fde9-5
0.473
EDJ-MED-cc48ee33-2
0.472
EDJ-MED-40e596c8-4
0.472
ALP-POS-c3a90b22-11
0.472
LUO-POS-5857a86a-3
0.472
EDJ-MED-4cb9dd84-1
0.472
EDJ-MED-33064c06-8
0.472
PET-UNK-37c7074c-2
0.471