Molecule Details
| Molecular Properties | |
| SMILES: | CN(C)CCCOc1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c2c1 |
| MW: | 397.16 |
| Fraction sp3: | 0.27 |
| HBA: | 4 |
| HBD: | 1 |
| Rotatable Bonds: | 8 |
| TPSA: | 54.46 |
| cLogP: | 4.4 |
| Covalent Warhead: | ✗ |
| Covalent Fragment: | ✗ |
Aliphatic long chain
MAT-POS-90fd5f68-31
0.863
MAT-POS-90fd5f68-15
0.727
MAT-POS-90fd5f68-23
0.718
MAT-POS-90fd5f68-34
0.717
MAT-POS-90fd5f68-32
0.703
PET-UNK-8df914d1-1
0.695
EDJ-MED-00c1612e-1
0.695
MAT-POS-90fd5f68-24
0.655
PET-UNK-7fb4f80a-2
0.655
MAT-POS-90fd5f68-13
0.630
PET-UNK-d899bab6-1
0.609
MAT-POS-90fd5f68-25
0.609
MAT-POS-90fd5f68-36
0.593
RUB-POS-1325a9ea-4
0.593
MAT-POS-90fd5f68-21
0.589
MAT-POS-90fd5f68-19
0.580
MAT-POS-90fd5f68-39
0.578
MAT-POS-90fd5f68-40
0.575
MAT-POS-90fd5f68-22
0.573
MAT-POS-90fd5f68-28
0.570
MAT-POS-90fd5f68-37
0.568
PET-UNK-d899bab6-3
0.567
PET-UNK-b38839dc-2
0.567
MAT-POS-90fd5f68-20
0.567
MAT-POS-90fd5f68-27
0.554
MAT-POS-90fd5f68-35
0.554
MAT-POS-c20a539d-2
0.551
MAT-POS-90fd5f68-29
0.549
MAT-POS-90fd5f68-30
0.548
PET-UNK-d899bab6-2
0.543
MAT-POS-29385cc1-2
0.543
PET-UNK-b38839dc-1
0.538
MAT-POS-29385cc1-1
0.538
MAT-POS-c20a539d-7
0.537
ADA-UCB-6c2cb422-1
0.535
MAT-POS-f7918075-5
0.534
PET-UNK-f4e47ebd-1
0.533
MAT-POS-c20a539d-1
0.522
MAK-UNK-ffc90da7-6
0.520
MAT-POS-90fd5f68-16
0.519
PET-UNK-7fb4f80a-3
0.515
MAT-POS-90fd5f68-5
0.515
MAT-POS-90fd5f68-26
0.515
MAT-POS-90fd5f68-14
0.515
MAT-POS-bb423b95-1
0.511
MAT-POS-90fd5f68-6
0.511
PET-UNK-7fb4f80a-4
0.510
MAT-POS-90fd5f68-7
0.505
MAT-POS-c20a539d-3
0.505
PET-UNK-f4e47ebd-2
0.500
MAT-POS-bb423b95-8
0.500
MAT-POS-90fd5f68-18
0.495
PET-UNK-c6bcc80b-7
0.495
PET-UNK-7fb4f80a-1
0.495
JIN-POS-6dc588a4-11
0.495
MAT-POS-90fd5f68-3
0.490
MAT-POS-90fd5f68-4
0.489
MAT-POS-c20a539d-6
0.489
MAT-POS-29385cc1-3
0.489
MAT-POS-90fd5f68-41
0.484
EDJ-MED-c5ca5386-1
0.484
MAT-POS-90fd5f68-10
0.480
MAT-POS-bb423b95-9
0.478
MAT-POS-c20a539d-4
0.474
MAT-POS-c0609ef7-1
0.474
JIN-POS-6dc588a4-18
0.473
MIC-UNK-9dc9fcd1-3
0.471
MAT-POS-90fd5f68-12
0.469
MAT-POS-90fd5f68-11
0.469
MAT-POS-29385cc1-4
0.468
MAT-POS-90fd5f68-38
0.468
MIC-UNK-9dc9fcd1-5
0.466
MAT-POS-90fd5f68-2
0.464
MAT-POS-90fd5f68-1
0.463
RUB-POS-1325a9ea-15
0.462
MIC-UNK-7574fcc6-1
0.462
MAK-UNK-ffc90da7-8
0.462
MIC-UNK-50cce87d-2
0.462
EDJ-MED-6ab52e52-1
0.462
MAT-POS-90fd5f68-17
0.459
MAT-POS-c20a539d-8
0.459
MAT-POS-90fd5f68-9
0.459
EDJ-MED-c5ca5386-2
0.458
PET-UNK-6314f867-2
0.458
MAT-POS-c20a539d-5
0.458
RUB-POS-1325a9ea-9
0.457
MIC-UNK-50cce87d-4
0.457
JIN-POS-6dc588a4-22
0.457
JIN-POS-6dc588a4-13
0.457
RUB-POS-1325a9ea-13
0.457
ALF-EVA-0b412456-2
0.454
JOH-UNI-6fede743-1
0.452
PET-UNK-b1ef24dc-3
0.452
MAT-POS-bb423b95-2
0.452
PET-UNK-b1ef24dc-4
0.452
RUB-POS-1325a9ea-5
0.452
MIC-UNK-08cd9c58-1
0.447
MAT-POS-f7918075-3
0.447
MIC-UNK-9dc9fcd1-1
0.444
PET-UNK-8df914d1-3
0.443