Molecular Properties | |
SMILES: | C=CC(=O)N1CCN(Cc2cc(Cl)cc3cccc(OCCN4CCN(C)CC4)c23)CC1 |
MW: | 457.018000000001 |
Fraction sp3: | 0.48 |
HBA: | 5 |
HBD: | 0 |
Rotatable Bonds: | 7 |
TPSA: | 39.26 |
cLogP: | 2.9496 |
Covalent Warhead: | ✔️ |
Covalent Fragment: | ✔️ |
MED-COV-4280ac29-31
SEA-TRI-67e8f1c7-1
0.659
MAK-UNK-10799360-23
0.481
MAT-POS-4e253971-2
0.456
MAK-UNK-6ca90168-13
0.412
STU-CHA-128b80be-2
0.375
JOO-IND-6372a4f3-4
0.374
SAD-SAT-2ceae68f-8
0.363
SAD-SAT-1f400d17-6
0.357
MAK-UNK-10dfa458-7
0.350
SAD-SAT-581007d4-8
0.348
AHN-SAT-02ef6d10-10
0.348
SAD-SAT-1f400d17-1
0.345
MAK-UNK-10dfa458-2
0.345
ANT-OPE-d972fbad-1
0.337
SAD-SAT-b55127ae-10
0.337
SEA-TRI-078a8df3-1
0.331
MED-COV-4280ac29-14
0.330
SAD-SAT-b55127ae-1
0.326
JOH-UNI-0e1753c1-2
0.326
JAN-GHE-6413aaf8-7
0.324
SAD-SAT-f0a2747f-6
0.323
MAK-UNK-10dfa458-1
0.318
ANT-OPE-c0c3e7cc-1
0.315
JAN-GHE-6413aaf8-5
0.315
PAU-UNI-19862c28-1
0.313
DAR-DIA-fb20be43-8
0.313
JAN-GHE-6413aaf8-9
0.311
SAD-SAT-b55127ae-4
0.308
MAK-UNK-10dfa458-14
0.306
MAK-UNK-10dfa458-8
0.302
JAN-GHE-6413aaf8-8
0.302
MAT-POS-2db6411e-1
0.298
AHN-SAT-02ef6d10-6
0.297
MED-COV-4280ac29-32
0.296
JOH-UNI-23d9e1b1-1
0.290
HYO-UNK-50298ba0-1
0.290
SAD-SAT-f0a2747f-8
0.289
SAD-SAT-c989feaa-6
0.288
SAD-SAT-c989feaa-7
0.288
BOG-INS-0b2b845a-1
0.284
KIM-UNI-7d12df64-3
0.284
JAN-GHE-6413aaf8-1
0.282
JUL-TUD-06b2044f-136
0.282
JOO-PER-58e158bd-1
0.279
JOH-UNI-0e1753c1-1
0.278
SEA-TRI-9e600f3c-1
0.278
JAN-GHE-fd8d85a5-3
0.275
MED-COV-4280ac29-37
0.275
JUL-TUD-06b2044f-119
0.274
JAN-GHE-6413aaf8-6
0.273
MAK-UNK-5d2caa6f-2
0.272
AAR-POS-d2a4d1df-35
0.269
MED-COV-4280ac29-15
0.269
HYO-UNK-49a60884-1
0.269
JOH-UNI-0e1753c1-3
0.269
SEA-TRI-fac72a44-1
0.268
DAR-DIA-5d6f1b43-7
0.268
SAD-SAT-f0a2747f-9
0.268
STU-CHA-6d5cfe2b-1
0.268
SEA-TRI-146a67b6-1
0.266
JOO-IND-6372a4f3-5
0.265
MAT-POS-90fd5f68-32
0.264
MAR-TRE-c8530538-9
0.264
KIM-UNI-7d12df64-1
0.263
TOB-UNK-c2aba166-2
0.262
STU-CHA-6cae54d3-1
0.261
AHN-SAT-02ef6d10-3
0.261
MAK-UNK-10dfa458-15
0.260
MAR-TRE-a3327163-64
0.258
MAK-UNK-10dfa458-10
0.258
PAT-UNK-b2d83456-2
0.258
MAT-POS-4e253971-1
0.257
MAR-TRE-a3327163-94
0.257
JUL-TUD-06b2044f-57
0.257
STU-CHA-128b80be-1
0.256
JOH-UNI-27ac80fd-3
0.255
JOK-SYG-18591e8f-1
0.255
MAK-UNK-6ca90168-2
0.255
NIR-THE-b7e8e081-1
0.255
DAR-DIA-fb20be43-7
0.255
ALP-POS-3fc1724e-4
0.254
SAD-SAT-65574d3f-10
0.253
MIH-UNI-e573136b-4
0.252
JAN-GHE-bf40f168-9
0.252
MAK-UNK-10dfa458-13
0.252
MAT-POS-90fd5f68-14
0.252
PAT-UNK-b2d83456-1
0.250
TAM-UNI-d1c3dd9f-13
0.250
AAR-POS-d2a4d1df-40
0.250
MED-COV-4280ac29-31
0.250
MAK-UNK-e4a48a85-26
0.248
JUL-TUD-06b2044f-29
0.248
STE-UNK-13e151dd-1
0.248
BEN-VAN-77cef4f8-6
0.246
JUL-TUD-06b2044f-73
0.246
JOR-UNI-2fc98d0b-11
0.246
JOR-UNI-2fc98d0b-5
0.246
DAR-DIA-fb20be43-15
0.246
SEA-TRI-f93fcab4-1
0.246
TAM-UNI-d1c3dd9f-15
0.245