Molecular Properties | |
SMILES: | O=C(C#Cc1ccc(CNC(=O)N2CCOCC2)cc1)NCc1ccc(C(F)(F)F)cc1 |
MW: | 445.441 |
Fraction sp3: | 0.3 |
HBA: | 3 |
HBD: | 2 |
Rotatable Bonds: | 4 |
TPSA: | 70.67 |
cLogP: | 2.9151 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
activated_acetylene
triple bond
Filter43_michael_acceptor_sp1
alkynyl michael acceptor1
MAT-POS-7dfc56d9-1
PAT-GYR-de8eec61-1
0.736
PAT-GYR-359dbb24-2
0.638
PAT-GYR-359dbb24-4
0.620
PAT-GYR-359dbb24-3
0.595
PAT-GYR-de8eec61-4
0.573
PAT-GYR-359dbb24-5
0.566
PAT-GYR-359dbb24-1
0.563
AAR-POS-d2a4d1df-21
0.563
PAT-GYR-de8eec61-5
0.530
PAT-GYR-de8eec61-7
0.530
PAT-GYR-de8eec61-6
0.506
PAT-GYR-de8eec61-3
0.506
PET-SGC-cb83a00c-1
0.386
SCO-VAN-260d9628-4
0.368
WIL-LEE-1f71e281-1
0.367
SWA-SYN-6423ea73-7
0.361
SWA-SYN-d2e6fa14-7
0.361
JAN-GHE-fd8d85a5-12
0.354
SAD-SAT-f25ee457-9
0.343
TAM-UNI-d1c3dd9f-12
0.340
SAD-SAT-f25ee457-4
0.333
TAM-UNI-d1c3dd9f-1
0.327
DAR-DIA-fb20be43-16
0.327
PET-SGC-276eba5a-1
0.324
SAD-SAT-f25ee457-3
0.324
GIA-UNK-3f36037a-6
0.321
TAM-UNI-d1c3dd9f-21
0.316
ANT-DIA-b7f58f21-9
0.309
TAM-UNI-d1c3dd9f-7
0.308
MAK-UNK-10799360-19
0.308
PAU-WEI-f734c343-2
0.298
MAK-UNK-ec98eaf6-25
0.297
SAD-SAT-2fd372d1-2
0.294
SAD-SAT-f25ee457-2
0.294
STU-CHA-6cae54d3-1
0.287
DAR-DIA-fb20be43-17
0.286
LAV-MCD-880a620a-1
0.286
PED-UNI-b79f0f51-2
0.280
DAR-DIA-caba39e3-13
0.278
DAR-DIA-caba39e3-12
0.276
LUI-IND-a1be81af-2
0.273
NIM-UNI-bb9030bf-2
0.273
MAR-TRE-6a44bbf2-67
0.270
PAU-WEI-b9b69149-2
0.262
DAR-DIA-fb20be43-18
0.262
DRR-IMP-dff87f5e-6
0.261
MAK-UNK-10799360-12
0.261
PED-UNI-a9f4e7c0-1
0.260
PAU-WEI-b9b69149-5
0.259
WIL-LEE-23e8b574-8
0.255
PET-SGC-0ecb2cfe-1
0.255
DAR-DIA-03336633-10
0.252
PED-UNI-b79f0f51-1
0.248
MAR-TRE-4b834d9a-92
0.245
IAN-BAS-647c7407-1
0.242
GIA-UNK-3f36037a-2
0.241
LUI-IND-2c46affe-3
0.240
MAK-UNK-9955b1f3-1
0.240
MAR-TRE-dab8f6ea-29
0.239
ARI-TAT-5792557e-4
0.239
MAT-POS-ea426761-27
0.239
PAU-WEI-b9b69149-9
0.238
MAR-TRE-fd17a9b8-62
0.238
DRA-CSI-47e38074-14
0.237
MAR-TRE-8190bb11-7
0.235
GIA-UNK-d2defdc3-5
0.235
MAK-UNK-f983951f-23
0.235
TRI-UNI-97428359-3
0.234
MAR-TRE-4b834d9a-57
0.233
MAK-UNK-f983951f-21
0.233
NIL-NON-a189c016-1
0.231
MAT-POS-162a9720-2
0.231
NIM-NMI-8bb27a2b-28
0.230
ALP-POS-780445ae-1
0.230
AUS-ARG-7cfdce8f-14
0.229
COM-UCB-8c7d23dc-10
0.229
MAR-TRE-c317dd82-7
0.228
JUL-TUD-06b2044f-151
0.227
FAR-UNI-736b943a-9
0.226
MAR-TRE-fd17a9b8-72
0.224
MAK-UNK-be3f299e-5
0.224
KEI-TRE-d5e2018a-36
0.223
MAR-TRE-fd17a9b8-7
0.223
MAR-TRE-8190bb11-85
0.222
GIA-UNK-30c7cb75-2
0.222
MAR-TRE-be9ff7d2-16
0.221
NIM-UNI-43fe0159-8
0.221
KEI-TRE-d5e2018a-32
0.220
MAR-TRE-3e4e6814-34
0.220
GIA-UNK-7337c2f3-12
0.219
MAR-TRE-c317dd82-96
0.217
MAR-TRE-3e4e6814-13
0.217
MAR-LAB-ca4662a6-5
0.215
JAR-KUA-672ec752-1
0.215
JUL-TUD-06b2044f-153
0.215
MAR-TRE-fd17a9b8-68
0.214
MAR-TRE-4b834d9a-24
0.214
ROB-UNI-b2e39629-12
0.214
LYN-UNI-c2dd631d-6
0.214
JON-UNI-57097b3f-2
0.213