Molecular Properties | |
SMILES: | CC(=O)NCc1cc(C#N)ccc1CNC(=O)N1CCOCC1 |
MW: | 316.361 |
Fraction sp3: | 0.44 |
HBA: | 4 |
HBD: | 2 |
Rotatable Bonds: | 4 |
TPSA: | 94.46 |
cLogP: | 0.73618 |
Covalent Warhead: | ✔️ |
Covalent Fragment: | ✔️ |
JAN-GHE-fd8d85a5-12
0.667
SCO-VAN-260d9628-4
0.645
SAD-SAT-f25ee457-4
0.628
SAD-SAT-f25ee457-9
0.620
TAM-UNI-d1c3dd9f-1
0.613
DAR-DIA-fb20be43-16
0.613
PET-SGC-276eba5a-1
0.576
SAD-SAT-f25ee457-3
0.558
MAK-UNK-ec98eaf6-25
0.544
AAR-POS-d2a4d1df-21
0.514
PET-SGC-cb83a00c-1
0.486
PET-SGC-0ecb2cfe-1
0.482
ANT-DIA-b7f58f21-9
0.452
STU-CHA-6cae54d3-1
0.437
PAT-GYR-359dbb24-1
0.432
PAU-WEI-f734c343-2
0.430
SAD-SAT-f25ee457-2
0.427
PAT-GYR-359dbb24-2
0.421
PAT-GYR-359dbb24-3
0.412
PAT-GYR-359dbb24-4
0.410
DAR-DIA-fb20be43-17
0.398
PAT-GYR-de8eec61-4
0.395
MAK-UNK-10799360-12
0.392
PAT-GYR-359dbb24-5
0.390
PAT-GYR-de8eec61-5
0.386
TAM-UNI-d1c3dd9f-21
0.379
PAT-GYR-de8eec61-1
0.379
ROB-UNI-b2e39629-12
0.379
PAT-GYR-de8eec61-7
0.371
PAT-GYR-de8eec61-2
0.367
PAT-GYR-de8eec61-3
0.355
PAT-GYR-de8eec61-6
0.355
PHI-UNK-c3ab17cb-1
0.337
DAR-DIA-caba39e3-12
0.336
SCO-VAN-260d9628-5
0.333
TAM-UNI-d1c3dd9f-12
0.330
SWA-SYN-d2e6fa14-7
0.317
SWA-SYN-6423ea73-7
0.317
TAM-UNI-d1c3dd9f-18
0.315
DAR-DIA-fb20be43-18
0.313
TRY-UNI-9f475305-1
0.307
JAN-GHE-fd8d85a5-8
0.307
KIM-UNI-7d12df64-2
0.299
WIL-LEE-23e8b574-8
0.299
TAM-UNI-d1c3dd9f-7
0.298
MAK-UNK-10799360-19
0.297
ROB-UNI-b2e39629-11
0.293
DUN-NEW-f8ce3686-13
0.292
PAT-UNK-b2d83456-5
0.289
JOH-MSK-d60b0211-1
0.289
LUI-IND-a1be81af-2
0.287
TAM-UNI-d1c3dd9f-17
0.286
DAR-DIA-fb20be43-3
0.283
STU-CHA-7b3b91d5-1
0.282
NAT-WAB-78d8bb1c-1
0.280
DAR-DIA-caba39e3-13
0.279
DAR-DIA-03336633-10
0.277
JOH-MEM-4bb7e4cc-1
0.276
JAN-GHE-fd8d85a5-7
0.276
DUN-NEW-f8ce3686-12
0.276
MAT-GIT-deadff56-1
0.276
TRY-UNI-9f475305-9
0.274
MAK-UNK-be3f299e-5
0.269
STU-CHA-128b80be-1
0.269
PET-SGC-708ec5d8-1
0.267
THO-SYG-cc9e9a11-3
0.265
JAN-GHE-fd8d85a5-11
0.264
SAD-SAT-24589cd1-6
0.262
STU-CHA-5350f95a-1
0.262
GIA-UNK-3f36037a-6
0.262
PED-UNI-b79f0f51-2
0.259
JON-UIO-066ce08b-10
0.258
GIA-UNK-3f36037a-2
0.256
MAR-TRE-6a44bbf2-34
0.256
WIL-NOV-649f4ed0-2
0.255
IND-SYN-2c708b29-4
0.253
MAK-UNK-f983951f-21
0.250
PAT-UNK-b2d83456-1
0.250
JUL-TUD-06b2044f-151
0.250
THO-SYG-cc9e9a11-7
0.250
MAR-TRE-fd17a9b8-7
0.247
MAR-TRE-8190bb11-7
0.247
JOR-UNI-61e7b1d5-4
0.245
MAK-UNK-5d2caa6f-23
0.245
STU-CHA-6d5cfe2b-1
0.245
MAK-UNK-be5ffcbc-4
0.245
JAN-GHE-fd8d85a5-1
0.244
STU-CHA-128b80be-2
0.243
THO-SYG-cc9e9a11-4
0.243
ROB-UNI-b2e39629-5
0.242
MAK-UNK-516d8086-26
0.242
WIL-NOV-649f4ed0-5
0.242
JOH-MSK-2d8052dc-1
0.241
MAR-TRE-f5c2d31c-33
0.241
MAR-TRE-f5c2d31c-83
0.241
LUI-IND-2c46affe-3
0.240
MAK-UNK-10799360-8
0.239
BEN-VAN-77cef4f8-7
0.239
BEN-VAN-77cef4f8-8
0.239
MAR-TRE-dab8f6ea-29
0.239