Molecular Properties | |
SMILES: | CNC(=O)C1(N2CC3(CNC(=O)N(c4cncc5ccccc45)C3=O)c3cc(Cl)ccc3C2=O)CC1 |
MW: | 503.14 |
Fraction sp3: | 0.27 |
HBA: | 5 |
HBD: | 2 |
Rotatable Bonds: | 3 |
TPSA: | 111.71 |
cLogP: | 2.62 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
PET-UNK-4c71d490-6
1.000
PET-UNK-4c71d490-8
0.706
EDJ-MED-fed7ac0b-2
0.706
PET-UNK-4c71d490-4
0.706
PET-UNK-4c71d490-1
0.697
PET-UNK-4c71d490-5
0.697
LUO-POS-e1dab717-2
0.679
EDJ-MED-976a33d5-1
0.679
MAT-POS-576f7758-2
0.679
MAT-POS-e48723dc-2
0.679
MAT-POS-e48723dc-1
0.679
PET-UNK-14142a25-3
0.646
PET-UNK-14142a25-12
0.646
LUO-POS-e1dab717-14
0.646
ALP-POS-c3a90b22-1
0.637
EDJ-MED-98c0a822-3
0.637
ALP-POS-c3a90b22-9
0.605
EDJ-MED-33064c06-11
0.605
EDJ-MED-dbcb2afb-1
0.593
PET-UNK-eeb64427-2
0.588
PET-UNK-eeb64427-5
0.588
ALP-POS-c3a90b22-3
0.585
EDJ-MED-33064c06-13
0.585
EDJ-MED-98c0a822-4
0.585
PET-UNK-14142a25-9
0.581
PET-UNK-14142a25-18
0.581
EDJ-MED-fd8ed875-4
0.574
EDJ-MED-7e491f08-2
0.564
PET-UNK-14142a25-7
0.562
PET-UNK-14142a25-16
0.562
EDJ-MED-fd8ed875-2
0.559
EDJ-MED-fd8ed875-6
0.558
LUO-POS-e1dab717-4
0.556
PET-UNK-14142a25-5
0.554
PET-UNK-14142a25-14
0.554
EDJ-MED-59d5ca70-1
0.545
VLA-UCB-34f3ed0c-12
0.531
EDJ-MED-b6c6ee2b-7
0.525
VLA-UNK-c65c1026-4
0.523
PET-UNK-4c71d490-3
0.521
PET-UNK-4c71d490-7
0.521
EDJ-MED-7d88f880-2
0.516
EDJ-MED-5cd3920d-4
0.512
EDJ-MED-5cd3920d-3
0.512
LUO-POS-e1dab717-6
0.512
LUO-POS-868e8996-8
0.508
LUO-POS-868e8996-7
0.508
MAT-POS-1bed62cf-2
0.508
LUO-POS-e1dab717-10
0.508
EDJ-MED-33064c06-7
0.508
EDJ-MED-976a33d5-2
0.508
VLA-UNK-c65c1026-6
0.504
ALP-POS-c3a90b22-5
0.504
LUO-POS-9931618f-1
0.500
PET-UNK-14142a25-1
0.500
MIK-ENA-37e0b697-1
0.500
PET-UNK-143b31ee-5
0.500
MIK-ENA-794411b8-1
0.500
LUO-POS-9931618f-2
0.500
EDJ-MED-8bb691af-8
0.500
PET-UNK-143b31ee-2
0.500
PET-UNK-14142a25-10
0.500
EDJ-MED-fed7ac0b-1
0.488
EDJ-MED-d4864bdc-2
0.488
EDJ-MED-4138fde9-5
0.485
LUO-POS-e1dab717-8
0.481
12_-111-3e02a1cd-2
0.480
PET-UNK-77d5678a-3
0.480
JOH-MSK-4bb3d434-2
0.480
PET-UNK-77d5678a-6
0.480
JOH-MSK-4bb3d434-3
0.479
ALP-POS-ecbed2ba-7
0.475
MAT-POS-576f7758-1
0.475
MAT-POS-69786b79-1
0.475
LUO-POS-e1dab717-1
0.475
MAT-POS-566864e2-3
0.475
MAT-POS-566864e2-4
0.475
EDJ-MED-dfa1d800-5
0.474
EDJ-MED-dfa1d800-1
0.474
PET-UNK-14142a25-2
0.472
PET-UNK-14142a25-11
0.472
YVE-CNR-7d92d73e-1
0.470
JOH-MSK-4bb3d434-1
0.467
EDJ-MED-dfa1d800-3
0.465
EDJ-MED-dfa1d800-4
0.464
EDJ-MED-dfa1d800-2
0.461
MIC-UNK-eb20c3e1-2
0.460
EDJ-MED-976a33d5-3
0.456
PET-UNK-6af7266d-2
0.456
PET-UNK-6af7266d-4
0.456
ALP-POS-c3a90b22-2
0.456
EDJ-MED-33064c06-5
0.453
MIC-UNK-eb20c3e1-4
0.452
PET-UNK-626a1084-1
0.451
PET-UNK-626a1084-3
0.451
PET-UNK-626a1084-2
0.451
PET-UNK-626a1084-4
0.451
EDJ-MED-cc48ee33-2
0.450
EDJ-MED-33064c06-3
0.450
EDJ-MED-33064c06-8
0.449