Molecular Properties | |
SMILES: | CCNc1ncc(C#N)cc1CCc1ccc2c(c1)C(=O)NC2 |
MW: | 306.369 |
Fraction sp3: | 0.28 |
HBA: | 4 |
HBD: | 2 |
Rotatable Bonds: | 5 |
TPSA: | 77.81 |
cLogP: | 2.41368 |
Covalent Warhead: | ✔️ |
Covalent Fragment: | ✔️ |
AAR-POS-d2a4d1df-30
GAB-REV-df64cf17-19
0.692
MAK-UNK-516d8086-3
0.692
MAK-UNK-516d8086-17
0.595
MAK-UNK-516d8086-10
0.590
GAB-REV-df64cf17-20
0.588
MAK-UNK-516d8086-11
0.583
MAK-UNK-516d8086-8
0.578
MAK-UNK-516d8086-1
0.573
MAK-UNK-516d8086-7
0.524
MAK-UNK-516d8086-20
0.523
MAK-UNK-516d8086-18
0.517
GAB-REV-df64cf17-1
0.512
MAK-UNK-516d8086-2
0.506
MAK-UNK-516d8086-4
0.494
MAK-UNK-516d8086-9
0.494
MAK-UNK-516d8086-23
0.489
MAK-UNK-516d8086-16
0.488
MAK-UNK-516d8086-22
0.483
MAK-UNK-516d8086-21
0.461
MAK-UNK-516d8086-19
0.451
MAK-UNK-516d8086-24
0.446
PET-SGC-9a4d8c0f-1
0.442
MAK-UNK-516d8086-13
0.440
MAK-UNK-516d8086-6
0.433
MAK-UNK-516d8086-5
0.429
PET-SGC-90aed325-1
0.425
BEN-DND-362d364a-6
0.425
GAB-REV-df64cf17-21
0.396
JAN-GHE-fd8d85a5-1
0.379
THO-SYG-98fc3427-6
0.364
JAN-GHE-fd8d85a5-5
0.363
THO-SYG-98fc3427-5
0.361
GAB-REV-df64cf17-9
0.359
JAN-UNI-2e92c4b1-4
0.356
MAK-UNK-516d8086-32
0.354
JAN-GHE-fd8d85a5-6
0.351
PET-SGC-f147f0b6-1
0.349
BRU-LEF-ae0885ba-1
0.348
DAR-DIA-fb20be43-4
0.348
PAU-UNI-52c0427f-1
0.348
NIR-THE-0d6461ce-6
0.347
PET-SGC-175e168c-1
0.347
TRY-UNI-1fd04853-1
0.347
JAN-GHE-fd8d85a5-4
0.344
BEN-DND-362d364a-3
0.339
PET-SGC-39d74636-2
0.337
JAN-UNI-2e92c4b1-3
0.337
GAB-REV-df64cf17-22
0.337
GAB-REV-df64cf17-15
0.333
MAK-UNK-ec98eaf6-22
0.323
JAN-UNI-2e92c4b1-5
0.322
GAB-REV-df64cf17-6
0.317
MAK-UNK-ec98eaf6-37
0.317
GAB-REV-df64cf17-3
0.300
PET-SGC-0f1d26ed-1
0.298
GAB-REV-df64cf17-2
0.297
THO-SYG-98fc3427-4
0.295
NIR-THE-0d6461ce-7
0.293
PET-SGC-34dcf0dc-1
0.292
GAB-REV-df64cf17-7
0.290
TRY-UNI-1fd04853-2
0.286
JOR-UNI-61e7b1d5-1
0.286
THO-SYG-98fc3427-7
0.284
GAB-REV-df64cf17-12
0.284
SAD-SAT-cefd50cc-10
0.283
JAN-GHE-fd8d85a5-11
0.281
MAK-UNK-148caf23-4
0.281
MAK-UNK-516d8086-31
0.280
JOR-UNI-61e7b1d5-21
0.279
JOR-UNI-61e7b1d5-23
0.278
GAB-REV-df64cf17-4
0.276
LIZ-THE-7023c732-2
0.275
GAB-REV-df64cf17-18
0.275
JOR-UNI-61e7b1d5-13
0.274
PAU-WEI-f734c343-3
0.273
MAK-UNK-516d8086-26
0.273
JOR-UNI-61e7b1d5-15
0.272
JOR-UNI-61e7b1d5-4
0.272
GAB-REV-df64cf17-16
0.272
JOR-UNI-61e7b1d5-29
0.270
AAR-POS-d2a4d1df-5
0.269
GAB-REV-df64cf17-8
0.269
GAB-REV-df64cf17-13
0.267
JOR-UNI-61e7b1d5-27
0.267
JOR-UNI-61e7b1d5-8
0.266
GAB-REV-df64cf17-17
0.265
JOR-UNI-61e7b1d5-17
0.263
JOR-UNI-61e7b1d5-19
0.261
GAB-REV-df64cf17-14
0.259
MED-COV-4280ac29-34
0.259
JOR-UNI-61e7b1d5-6
0.259
JOR-UNI-61e7b1d5-31
0.256
GAB-REV-df64cf17-11
0.255
MAR-TRE-8190bb11-86
0.253
SID-ELM-433ea7f3-1
0.252
JOR-UNI-61e7b1d5-25
0.252
GAB-REV-4a4e2ff3-4
0.250
GAB-REV-df64cf17-10
0.250
JOR-UNI-61e7b1d5-11
0.248
MAK-UNK-ec98eaf6-15
0.244