Molecular Properties | |
SMILES: | CNC(=O)c1cc2cccc(CN3CCN(C(=O)CCl)CC3)c2nc1N1CCN(C)CC1 |
MW: | 458.994 |
Fraction sp3: | 0.52 |
HBA: | 6 |
HBD: | 1 |
Rotatable Bonds: | 5 |
TPSA: | 72.02 |
cLogP: | 1.2292 |
Covalent Warhead: | ✔️ |
Covalent Fragment: | ✔️ |
AAR-POS-d2a4d1df-24
BOG-INS-bdba9cfb-1
0.776
MAK-UNK-3e0761f8-10
0.486
BOG-INS-01af3fef-1
0.445
MED-COV-4280ac29-31
0.416
AAR-POS-d2a4d1df-40
0.416
TAM-UNI-d1c3dd9f-17
0.415
STE-UNK-13e151dd-1
0.404
DAR-DIA-fb20be43-9
0.398
MAK-UNK-7c9d1431-20
0.395
MIH-UNI-e573136b-4
0.392
TAM-UNI-d1c3dd9f-18
0.371
SEL-UNI-cd366922-6
0.366
PAU-UNI-19862c28-1
0.365
DAR-DIA-fb20be43-8
0.365
MED-COV-4280ac29-37
0.365
STU-CHA-0f79177c-1
0.359
TAM-UNI-d1c3dd9f-20
0.356
DAR-DIA-fb20be43-2
0.354
DAR-DIA-fb20be43-7
0.354
DAR-DIA-fb20be43-3
0.354
AAR-POS-d2a4d1df-24
0.348
JOK-SYG-18591e8f-1
0.348
TAM-UNI-d1c3dd9f-13
0.347
DRR-IMP-38dce17f-1
0.345
NEH-REV-107bcf72-5
0.344
AAR-POS-0daf6b7e-17
0.341
LON-WEI-8f408cad-5
0.341
SAD-SAT-bc31ec01-1
0.341
DRR-IMP-38dce17f-5
0.341
AAR-POS-d2a4d1df-41
0.340
TAT-ENA-80bfd3e5-20
0.340
JOO-PER-58e158bd-1
0.340
STU-CHA-464c0256-1
0.340
JOH-UNI-0e1753c1-3
0.337
AAR-POS-d2a4d1df-35
0.337
MED-COV-4280ac29-15
0.337
HYO-UNK-49a60884-1
0.337
DAR-DIA-fb20be43-6
0.337
DUN-NEW-f8ce3686-24
0.336
MAK-UNK-af83ef51-15
0.336
PAU-UNI-52c0427f-1
0.333
BRU-LEF-ae0885ba-1
0.333
MIH-UNI-e573136b-5
0.333
DAR-DIA-fb20be43-4
0.333
TAM-UNI-d1c3dd9f-6
0.333
MAK-UNK-e4a48a85-26
0.330
TAM-UNI-d1c3dd9f-14
0.330
DAR-DIA-fb20be43-1
0.330
JOH-UNI-27ac80fd-39
0.330
NAU-LAT-64f4b287-3
0.330
JOH-UNI-27ac80fd-38
0.330
SAD-SAT-65574d3f-10
0.330
DRR-IMP-38dce17f-2
0.330
MAK-UNK-7c9d1431-24
0.329
DRR-IMP-38dce17f-3
0.329
MAK-UNK-176ca439-2
0.327
MAK-UNK-e4a48a85-23
0.327
TAM-UNI-d1c3dd9f-15
0.327
DAR-DIA-fb20be43-5
0.327
HYO-UNK-50298ba0-1
0.327
MAK-UNK-7c9d1431-28
0.326
MAK-UNK-af83ef51-27
0.324
MED-COV-dea4df70-1
0.323
DRR-IMP-38dce17f-4
0.322
DRR-IMP-38dce17f-6
0.322
SEA-TRI-67e8f1c7-1
0.322
WAR-XCH-bdd24732-26
0.321
MAK-UNK-10dfa458-38
0.321
DAV-CRI-d1e0885a-2
0.320
MAK-UNK-cd94b63c-1
0.320
MAK-UNK-176ca439-3
0.320
DAR-DIA-fb20be43-16
0.318
TAM-UNI-d1c3dd9f-1
0.318
STU-CHA-6cae54d3-1
0.318
DAR-DIA-fb20be43-12
0.317
MED-COV-4280ac29-19
0.317
STE-KUL-2e0d2e88-2
0.317
PAU-UNI-b2b6b158-1
0.316
MAT-POS-ee51dedd-1
0.316
DAV-CRI-d1e0885a-1
0.316
STU-CHA-5350f95a-1
0.315
DAR-DIA-fb20be43-18
0.315
SAD-SAT-5b1897b2-2
0.315
LON-WEI-8f408cad-7
0.315
MAK-UNK-212f693e-8
0.315
SAD-SAT-65574d3f-9
0.315
AAR-POS-0daf6b7e-13
0.315
DUN-NEW-f8ce3686-2
0.314
TAM-UNI-d1c3dd9f-9
0.314
TAM-UNI-d1c3dd9f-4
0.314
DAV-CRI-d1e0885a-3
0.314
MED-COV-4280ac29-24
0.314
DRR-IMP-38dce17f-8
0.313
TAM-UNI-d1c3dd9f-19
0.312
MAK-UNK-6ca90168-14
0.311
DRR-IMP-38dce17f-7
0.311
AAR-POS-0daf6b7e-2
0.311
MAK-UNK-7c9d1431-29
0.310
DAV-CRI-d1e0885a-6
0.310
JOK-SYG-b9f02a42-2
0.310