Molecular Properties | |
SMILES: | CCNc1ncc(C#N)cc1Cc1ccc2c(c1)C(=O)[N+]C2 |
MW: | 291.334 |
Fraction sp3: | 0.24 |
HBA: | 4 |
HBD: | 1 |
Rotatable Bonds: | 4 |
TPSA: | 79.88 |
cLogP: | 2.23408 |
Covalent Warhead: | ✔️ |
Covalent Fragment: | ✔️ |
benzylic quaternary nitrogen
benzylic_quaternary_nitrogen
AAR-POS-d2a4d1df-30
GAB-REV-df64cf17-19
0.633
MAK-UNK-516d8086-3
0.633
MAK-UNK-516d8086-5
0.628
MAK-UNK-516d8086-9
0.608
MAK-UNK-516d8086-21
0.530
MAK-UNK-516d8086-10
0.518
MAK-UNK-516d8086-11
0.512
MAK-UNK-516d8086-17
0.506
MAK-UNK-516d8086-1
0.482
MAK-UNK-516d8086-19
0.466
MAK-UNK-516d8086-25
0.440
MAK-UNK-516d8086-20
0.438
MAK-UNK-516d8086-8
0.422
PET-SGC-f147f0b6-1
0.412
MAK-UNK-516d8086-32
0.411
GAB-REV-df64cf17-1
0.378
JAN-GHE-fd8d85a5-1
0.376
MAK-UNK-516d8086-2
0.374
MAK-UNK-516d8086-22
0.372
BEN-DND-362d364a-6
0.370
PET-SGC-90aed325-1
0.370
JAN-UNI-2e92c4b1-4
0.369
PET-SGC-9a4d8c0f-1
0.367
MAK-UNK-516d8086-4
0.366
GAB-REV-df64cf17-20
0.361
NIR-THE-0d6461ce-6
0.359
MAK-UNK-516d8086-31
0.359
GAB-REV-df64cf17-15
0.359
GAB-REV-df64cf17-9
0.356
THO-SYG-98fc3427-4
0.352
JAN-UNI-2e92c4b1-3
0.349
PET-SGC-39d74636-2
0.349
JAN-GHE-fd8d85a5-6
0.348
JAN-GHE-fd8d85a5-5
0.344
PAU-UNI-52c0427f-1
0.344
DAR-DIA-fb20be43-4
0.344
BRU-LEF-ae0885ba-1
0.344
PET-SGC-175e168c-1
0.344
TRY-UNI-1fd04853-1
0.344
MAK-UNK-516d8086-7
0.344
JAN-GHE-fd8d85a5-4
0.341
THO-SYG-98fc3427-7
0.339
GAB-REV-df64cf17-3
0.337
MAK-UNK-516d8086-23
0.337
JAN-UNI-2e92c4b1-5
0.333
MAK-UNK-ec98eaf6-22
0.333
MAK-UNK-516d8086-18
0.330
MAK-UNK-516d8086-16
0.330
MAK-UNK-516d8086-26
0.323
GAB-REV-df64cf17-12
0.320
GAB-REV-df64cf17-21
0.319
LIZ-THE-7023c732-2
0.314
MAK-UNK-ec98eaf6-37
0.313
GAB-REV-df64cf17-7
0.311
GAB-REV-df64cf17-2
0.306
GAB-REV-df64cf17-14
0.304
MAK-UNK-516d8086-24
0.300
THO-SYG-98fc3427-5
0.297
GAB-REV-df64cf17-4
0.297
PET-SGC-0f1d26ed-1
0.293
BEN-DND-362d364a-3
0.291
THO-SYG-98fc3427-6
0.289
GAB-REV-df64cf17-13
0.289
PET-SGC-34dcf0dc-1
0.287
GAB-REV-df64cf17-6
0.287
MAK-UNK-516d8086-6
0.286
JOR-UNI-61e7b1d5-1
0.281
GAB-REV-df64cf17-22
0.280
GAB-REV-df64cf17-8
0.277
GAB-REV-df64cf17-17
0.274
JOR-UNI-61e7b1d5-13
0.270
GAB-REV-df64cf17-18
0.270
TRY-UNI-1fd04853-2
0.268
JOR-UNI-61e7b1d5-15
0.268
JOR-UNI-61e7b1d5-29
0.265
SAD-SAT-cefd50cc-10
0.265
LIZ-THE-7023c732-1
0.264
AAR-POS-d2a4d1df-5
0.263
JAN-GHE-fd8d85a5-11
0.263
NIR-THE-0d6461ce-7
0.263
GAB-REV-df64cf17-10
0.257
PAU-WEI-f734c343-3
0.257
JOR-UNI-61e7b1d5-4
0.257
GAB-REV-df64cf17-16
0.255
MED-COV-4280ac29-34
0.255
JOR-UNI-61e7b1d5-21
0.252
JOR-UNI-61e7b1d5-27
0.252
JOR-UNI-61e7b1d5-23
0.252
SID-ELM-433ea7f3-4
0.252
MAK-UNK-ec98eaf6-15
0.250
JOR-UNI-61e7b1d5-8
0.250
JOR-UNI-61e7b1d5-17
0.248
PET-SGC-0f1d26ed-2
0.247
MAK-UNK-148caf23-4
0.246
JOR-UNI-61e7b1d5-19
0.246
MAR-UNI-9d4da90d-2
0.244
JOR-UNI-61e7b1d5-6
0.243
JOR-UNI-61e7b1d5-31
0.241
GAB-REV-df64cf17-11
0.238
JOR-UNI-61e7b1d5-25
0.237