Molecular Properties | |
SMILES: | O=C1NCCN1CCN1C[C@]2(CCN(c3cncc4ccccc34)C2=O)c2cc(Cl)ccc21 |
MW: | 461.16 |
Fraction sp3: | 0.32 |
HBA: | 4 |
HBD: | 1 |
Rotatable Bonds: | 4 |
TPSA: | 68.78 |
cLogP: | 3.41 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
JAG-UCB-f37eaa14-8
0.740
JAG-UCB-f37eaa14-4
0.713
JAG-UCB-f37eaa14-9
0.596
DAR-DIA-6be260fc-5
0.588
JAG-UCB-f37eaa14-6
0.585
PET-UNK-aa57768f-8
0.575
PET-UNK-aa57768f-2
0.575
JAG-UCB-f37eaa14-2
0.569
DAR-DIA-6be260fc-1
0.569
JAG-UCB-f37eaa14-7
0.564
PET-UNK-aa57768f-3
0.561
PET-UNK-aa57768f-9
0.561
ALP-POS-c3a90b22-5
0.554
EDJ-MED-0d144977-5
0.553
EDJ-MED-8bb691af-8
0.550
PET-UNK-14142a25-10
0.550
LUO-POS-9931618f-1
0.550
PET-UNK-14142a25-1
0.550
MIK-ENA-37e0b697-1
0.550
MIK-ENA-794411b8-1
0.550
LUO-POS-9931618f-2
0.550
EDJ-MED-159244ea-1
0.548
MAT-POS-983b399a-1
0.548
ALP-POS-477dc5b7-4
0.548
LUO-POS-e1dab717-19
0.546
PET-UNK-37c7074c-1
0.545
PET-UNK-37c7074c-3
0.545
PET-UNK-94036022-3
0.545
EDJ-MED-3707c4bc-2
0.545
PET-UNK-94036022-10
0.545
EDJ-MED-0d144977-3
0.544
EDJ-MED-cc48ee33-7
0.544
EDJ-MED-7587a9ee-3
0.542
VLA-UNK-3bd6fc51-1
0.541
JOH-MSK-4bb3d434-1
0.541
EDJ-MED-cc48ee33-3
0.540
EDJ-MED-0d144977-2
0.540
LUO-POS-868e8996-12
0.536
MAT-POS-c7726e07-6
0.536
MAT-POS-c7726e07-5
0.536
LUO-POS-868e8996-11
0.536
EDJ-MED-8bb691af-4
0.536
MIK-ENA-1494235a-1
0.535
MIK-ENA-4ed700b1-1
0.535
MIK-ENA-4a1c9a78-1
0.535
ALP-POS-ecbed2ba-20
0.532
PET-UNK-37c7074c-2
0.531
PET-UNK-37c7074c-4
0.531
PET-UNK-6af7266d-1
0.531
EDJ-MED-accc2c4d-3
0.531
EDJ-MED-3707c4bc-1
0.531
PET-UNK-6af7266d-3
0.531
ALP-POS-c3a90b22-6
0.531
MAT-POS-96396902-1
0.530
PET-UNK-7e9559de-4
0.530
EDJ-MED-0d144977-1
0.530
PET-UNK-7e9559de-1
0.530
JAG-UCB-f37eaa14-3
0.529
LUO-POS-ed2cfb03-2
0.527
PET-UNK-aa57768f-1
0.526
PET-UNK-aa57768f-7
0.526
EDJ-MED-0d144977-4
0.526
ALP-POS-ecbed2ba-17
0.526
MAT-POS-a9372f04-1
0.524
ALP-POS-ecbed2ba-7
0.522
MAT-POS-576f7758-1
0.522
EDJ-MED-40e596c8-1
0.522
MAT-POS-69786b79-1
0.522
LUO-POS-e1dab717-1
0.522
LUO-POS-ed2cfb03-1
0.522
MAT-POS-566864e2-3
0.522
MAT-POS-566864e2-4
0.522
ALP-POS-ecbed2ba-14
0.522
EDJ-MED-accc2c4d-1
0.522
EDJ-MED-33064c06-2
0.522
EDJ-MED-33064c06-18
0.522
ALP-POS-c3a90b22-8
0.521
EDJ-MED-d4864bdc-3
0.519
EDJ-MED-94fddcec-4
0.519
ALP-POS-41e2080f-1
0.519
ALP-POS-ecbed2ba-18
0.518
ALP-POS-ecbed2ba-3
0.518
EDJ-MED-6b23330e-1
0.517
EDJ-MED-4cb9dd84-1
0.517
EDJ-MED-6b23330e-2
0.517
ALP-POS-c3a90b22-7
0.517
EDJ-MED-40e596c8-5
0.517
EDJ-MED-33064c06-8
0.517
EDJ-MED-40e596c8-4
0.517
ALP-POS-e0fe77e5-13
0.514
MAT-POS-69786b79-3
0.513
ALP-POS-c3a90b22-2
0.513
EDJ-MED-3af0740c-1
0.513
EDJ-MED-33064c06-1
0.513
EDJ-MED-33064c06-15
0.513
ALP-POS-ecbed2ba-22
0.513
BRU-THA-ae0174a8-1
0.509
EDJ-MED-cc48ee33-4
0.509
PET-UNK-94036022-2
0.509
MAT-POS-566864e2-1
0.509