Molecular Properties | |
SMILES: | CC(=O)N1CCN(Cc2cc(C#N)ccc2CNC(=O)N2CCOCC2)CC1 |
MW: | 385.468 |
Fraction sp3: | 0.55 |
HBA: | 5 |
HBD: | 1 |
Rotatable Bonds: | 4 |
TPSA: | 88.91 |
cLogP: | 0.764180000000001 |
Covalent Warhead: | ✔️ |
Covalent Fragment: | ✔️ |
DAR-DIA-fb20be43-16
0.813
TAM-UNI-d1c3dd9f-1
0.813
SAD-SAT-f25ee457-4
0.740
WIL-LEE-1f71e281-1
0.667
SCO-VAN-260d9628-4
0.590
SAD-SAT-f25ee457-9
0.570
MAK-UNK-ec98eaf6-25
0.553
STU-CHA-6cae54d3-1
0.553
PET-SGC-276eba5a-1
0.533
SAD-SAT-f25ee457-3
0.516
DAR-DIA-fb20be43-17
0.489
AAR-POS-d2a4d1df-21
0.468
KIM-UNI-7d12df64-2
0.463
PET-SGC-cb83a00c-1
0.463
JAN-GHE-fd8d85a5-8
0.452
PET-SGC-0ecb2cfe-1
0.429
PAU-WEI-f734c343-2
0.415
TAM-UNI-d1c3dd9f-18
0.409
ANT-DIA-b7f58f21-9
0.402
JAN-GHE-fd8d85a5-1
0.400
DAR-DIA-fb20be43-18
0.398
SAD-SAT-f25ee457-2
0.396
PAT-GYR-359dbb24-1
0.395
TAM-UNI-d1c3dd9f-12
0.391
PAT-UNK-b2d83456-5
0.389
JOH-MSK-d60b0211-1
0.389
PAT-GYR-359dbb24-2
0.386
PAT-UNK-b2d83456-1
0.383
PAT-GYR-359dbb24-3
0.379
MAK-UNK-10799360-12
0.379
TAM-UNI-d1c3dd9f-17
0.378
PAT-GYR-359dbb24-4
0.376
STU-CHA-7b3b91d5-1
0.376
DAR-DIA-fb20be43-3
0.374
TAM-UNI-d1c3dd9f-21
0.366
PAT-GYR-de8eec61-1
0.366
PAT-GYR-de8eec61-4
0.364
PAT-GYR-359dbb24-5
0.360
PAT-GYR-de8eec61-5
0.358
PAT-GYR-de8eec61-7
0.358
STU-CHA-5350f95a-1
0.356
JAN-GHE-fd8d85a5-9
0.356
PAT-GYR-de8eec61-2
0.354
ROB-UNI-b2e39629-12
0.353
STU-CHA-128b80be-1
0.350
JON-UIO-066ce08b-10
0.348
JAN-GHE-fd8d85a5-6
0.340
DAR-DIA-fb20be43-6
0.340
TRY-UNI-9f475305-1
0.337
PAT-GYR-de8eec61-6
0.330
PAT-GYR-de8eec61-3
0.330
JAN-GHE-fd8d85a5-2
0.330
STU-CHA-6d5cfe2b-1
0.327
KIM-UNI-7d12df64-3
0.326
STU-CHA-128b80be-2
0.324
PAU-UNI-52c0427f-1
0.323
DAR-DIA-fb20be43-4
0.323
BRU-LEF-ae0885ba-1
0.323
WIL-LEE-23e8b574-8
0.319
DAR-DIA-caba39e3-12
0.316
JAN-GHE-fd8d85a5-10
0.315
KIM-UNI-7d12df64-1
0.315
PHI-UNK-c3ab17cb-1
0.312
JAN-GHE-fd8d85a5-7
0.311
PAT-UNK-b2d83456-2
0.310
SWA-SYN-d2e6fa14-7
0.307
SWA-SYN-6423ea73-7
0.307
JAN-GHE-fd8d85a5-3
0.298
DRR-IMP-38dce17f-7
0.298
MAK-UNK-6ca90168-14
0.298
MAK-UNK-6435e6c2-2
0.296
MAT-POS-2db6411e-1
0.296
SAD-SAT-24589cd1-6
0.292
BEN-VAN-c986b20b-17
0.292
BOG-INS-bdba9cfb-1
0.291
WIL-LEE-23e8b574-2
0.291
BEN-VAN-d8fd1356-21
0.290
MAK-UNK-10799360-19
0.290
MAT-POS-ee51dedd-1
0.289
WIL-LEE-23e8b574-3
0.286
TAM-UNI-d1c3dd9f-16
0.284
BEN-VAN-d8fd1356-24
0.284
MAK-UNK-6435e6c2-3
0.284
JAN-GHE-1d98ec1c-5
0.281
PAT-UNK-b2d83456-4
0.280
TAM-UNI-d1c3dd9f-7
0.279
JAN-GHE-fd8d85a5-4
0.278
BEN-DND-6de5dfa0-26
0.278
TAM-UNI-d1c3dd9f-4
0.277
JOH-UNI-27ac80fd-1
0.277
PAT-UNK-b2d83456-3
0.275
ISA-SCH-8e98219b-3
0.275
BEN-VAN-c986b20b-13
0.275
KIM-UNI-2ee5d8f9-1
0.274
JOO-IND-6372a4f3-5
0.274
NEH-REV-107bcf72-5
0.273
HEI-REL-0c990a45-4
0.273
DAR-DIA-03336633-10
0.271
DAV-CRI-d1e0885a-2
0.270
TRY-UNI-9f475305-9
0.269