Molecular Properties | |
SMILES: | CC(C)Cn1cc(NC(=O)N2CCN(c3ccccn3)CC2)c2ccccc2c1=O |
MW: | 405.22 |
Fraction sp3: | 0.35 |
HBA: | 5 |
HBD: | 1 |
Rotatable Bonds: | 4 |
TPSA: | 70.47 |
cLogP: | 3.41 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Source | |
Mcule: | MCULE-5259202936 |
MolPort: | MolPort-007-772-995 |
Filter82_pyridinium
MAT-POS-b5746674-103
0.644
MAT-POS-b5746674-110
0.602
MAT-POS-b5746674-104
0.580
LON-WEI-5e7d1b3e-54
0.554
LON-WEI-4d77710c-54
0.554
MAT-POS-b5746674-107
0.554
LON-WEI-4d77710c-34
0.521
LON-WEI-5e7d1b3e-34
0.521
MAT-POS-b5746674-101
0.521
LON-WEI-4d77710c-53
0.495
LON-WEI-5e7d1b3e-53
0.495
LON-WEI-5e7d1b3e-21
0.484
LON-WEI-4d77710c-21
0.484
LON-WEI-4d77710c-27
0.473
LON-WEI-5e7d1b3e-27
0.473
LON-WEI-4d77710c-22
0.462
LON-WEI-5e7d1b3e-22
0.462
MAT-POS-af71705c-2
0.459
LON-WEI-4d77710c-9
0.452
LON-WEI-5e7d1b3e-9
0.452
LON-WEI-5e7d1b3e-15
0.450
LON-WEI-4d77710c-15
0.450
MAT-POS-b5746674-100
0.450
MAT-POS-2492181e-12
0.447
MAT-POS-2492181e-8
0.446
LON-WEI-5e7d1b3e-13
0.443
LON-WEI-4d77710c-13
0.443
LON-WEI-4d77710c-4
0.442
LON-WEI-5e7d1b3e-4
0.442
MAT-POS-b5746674-109
0.439
LON-WEI-4d77710c-16
0.439
MAT-POS-2492181e-11
0.439
LON-WEI-5e7d1b3e-16
0.439
MAT-POS-2492181e-7
0.434
LON-WEI-5e7d1b3e-56
0.433
LON-WEI-4d77710c-56
0.433
MAT-POS-2492181e-6
0.431
LON-WEI-4d77710c-60
0.431
LON-WEI-5e7d1b3e-60
0.431
LON-WEI-5e7d1b3e-30
0.430
LON-WEI-4d77710c-30
0.430
LON-WEI-5e7d1b3e-44
0.427
LON-WEI-4d77710c-44
0.427
LON-WEI-5e7d1b3e-43
0.424
LON-WEI-4d77710c-43
0.424
MAT-POS-2492181e-9
0.423
MAT-POS-2492181e-10
0.423
LON-WEI-4d77710c-17
0.414
MAT-POS-2492181e-4
0.414
LON-WEI-5e7d1b3e-17
0.414
MAT-POS-b5746674-105
0.413
LON-WEI-4d77710c-40
0.412
LON-WEI-5e7d1b3e-40
0.412
LON-WEI-4d77710c-51
0.412
LON-WEI-5e7d1b3e-51
0.412
LON-WEI-5e7d1b3e-28
0.408
LON-WEI-4d77710c-28
0.408
LON-WEI-4d77710c-29
0.402
LON-WEI-5e7d1b3e-29
0.402
MAT-POS-b5746674-106
0.402
LON-WEI-5e7d1b3e-20
0.400
LON-WEI-4d77710c-20
0.400
LON-WEI-5e7d1b3e-42
0.400
LON-WEI-4d77710c-42
0.400
LON-WEI-4d77710c-48
0.396
LON-WEI-5e7d1b3e-38
0.396
MAT-POS-b5746674-102
0.396
LON-WEI-4d77710c-38
0.396
LON-WEI-4d77710c-55
0.396
LON-WEI-5e7d1b3e-55
0.396
LON-WEI-5e7d1b3e-48
0.396
LON-WEI-5e7d1b3e-58
0.394
LON-WEI-4d77710c-58
0.394
SAD-SAT-5b1897b2-3
0.390
LON-WEI-5e7d1b3e-35
0.387
MAT-POS-b5746674-108
0.387
LON-WEI-4d77710c-35
0.387
LON-WEI-5e7d1b3e-45
0.381
MAT-POS-b5746674-36
0.381
LON-WEI-4d77710c-45
0.381
LON-WEI-4d77710c-49
0.333
LON-WEI-5e7d1b3e-49
0.333
MAT-POS-af71705c-1
0.323
MAR-TRE-74c6519b-36
0.315
SID-ELM-1f105489-9
0.296
SAD-SAT-f0a2747f-4
0.295
LON-WEI-5e7d1b3e-47
0.282
MAT-POS-b5746674-42
0.282
LON-WEI-4d77710c-47
0.282
MAT-POS-2492181e-2
0.275
SAN-PRI-c9355cc8-1
0.272
UNK-UNK-2ede4078-43
0.269
SID-ELM-1f105489-11
0.265
MAT-POS-4211dce8-1
0.265
MAT-POS-b5746674-97
0.264
LON-WEI-5e7d1b3e-46
0.264
LON-WEI-4d77710c-46
0.264
MAT-POS-2492181e-3
0.262
MAK-UNK-de8f6d00-8
0.261
MAT-POS-3b92565d-8
0.259