Molecular Properties | |
SMILES: | O=C(C#Cc1ccc(CNC(=O)N2CCOCC2)cc1)NCc1ccccc1 |
MW: | 377.444 |
Fraction sp3: | 0.27 |
HBA: | 3 |
HBD: | 2 |
Rotatable Bonds: | 4 |
TPSA: | 70.67 |
cLogP: | 1.8963 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
activated_acetylene
triple bond
Filter43_michael_acceptor_sp1
alkynyl michael acceptor1
MAT-POS-7dfc56d9-1
PAT-GYR-de8eec61-2
0.736
PAT-GYR-de8eec61-4
0.691
PAT-GYR-359dbb24-4
0.647
PAT-GYR-359dbb24-2
0.642
PAT-GYR-de8eec61-3
0.641
PAT-GYR-de8eec61-7
0.632
PAT-GYR-359dbb24-3
0.620
PAT-GYR-359dbb24-5
0.589
PAT-GYR-359dbb24-1
0.588
AAR-POS-d2a4d1df-21
0.588
PAT-GYR-de8eec61-6
0.561
PAT-GYR-de8eec61-5
0.550
GIA-UNK-3f36037a-6
0.479
SAD-SAT-2fd372d1-2
0.427
PET-SGC-cb83a00c-1
0.400
TAM-UNI-d1c3dd9f-12
0.382
SCO-VAN-260d9628-4
0.380
WIL-LEE-1f71e281-1
0.379
SWA-SYN-d2e6fa14-7
0.375
SWA-SYN-6423ea73-7
0.375
JAN-GHE-fd8d85a5-12
0.366
TAM-UNI-d1c3dd9f-7
0.356
TAM-UNI-d1c3dd9f-21
0.356
SAD-SAT-f25ee457-9
0.354
SAD-SAT-f25ee457-4
0.344
MAK-UNK-10799360-19
0.343
DAR-DIA-fb20be43-16
0.337
TAM-UNI-d1c3dd9f-1
0.337
DAR-DIA-03336633-10
0.337
ANT-DIA-b7f58f21-9
0.333
SAD-SAT-f25ee457-3
0.333
PET-SGC-276eba5a-1
0.320
IAN-BAS-647c7407-1
0.313
GIA-UNK-3f36037a-2
0.312
MAK-UNK-ec98eaf6-25
0.306
ARI-TAT-5792557e-4
0.305
GIA-UNK-3f36037a-5
0.304
SAD-SAT-f25ee457-2
0.303
STU-CHA-6cae54d3-1
0.296
LUI-IND-a1be81af-2
0.295
DAR-DIA-caba39e3-12
0.295
PAU-WEI-f734c343-2
0.295
DAR-DIA-fb20be43-17
0.294
JOH-UNI-c7afdb96-15
0.287
PED-UNI-b79f0f51-2
0.287
DAR-DIA-caba39e3-13
0.286
MAR-TRE-6a44bbf2-67
0.279
WIL-LEE-23e8b574-8
0.278
LUI-IND-2c46affe-3
0.274
NAU-LAT-64f4b287-9
0.272
DAR-DIA-fb20be43-18
0.269
MAK-UNK-752736de-12
0.269
GIA-UNK-d2defdc3-5
0.269
MAK-UNK-10799360-12
0.269
PED-UNI-a9f4e7c0-1
0.267
AAR-UNI-c25c2f1e-2
0.267
PET-SGC-0ecb2cfe-1
0.263
GIA-UNK-eaadd1d4-3
0.261
GIA-UNK-d2defdc3-6
0.261
MAR-TRE-fd17a9b8-68
0.261
MAR-TRE-fd17a9b8-62
0.258
SAD-SAT-29425be4-29
0.257
SCO-CSI-e30c12ee-1
0.257
MAK-UNK-9955b1f3-1
0.256
MAR-TRE-0fda4e82-37
0.256
MAR-TRE-0fda4e82-52
0.256
DRA-CSI-47e38074-8
0.255
PED-UNI-b79f0f51-1
0.254
MAR-TRE-66ac689e-61
0.253
AAR-UNI-c25c2f1e-9
0.253
MAR-TRE-a3327163-36
0.253
AAR-UNI-c25c2f1e-35
0.250
COM-UCB-8c7d23dc-10
0.248
DAV-IMP-59dd6621-27
0.248
MAK-UNK-10dfa458-39
0.247
MAK-UNK-942dcb71-17
0.247
ALP-POS-bad7201a-6
0.245
ALP-POS-bad7201a-8
0.245
MAR-TRE-f6f5f473-82
0.245
MAT-POS-ea426761-27
0.245
MAR-TRE-3e4e6814-5
0.245
MAK-UNK-15efde89-1
0.244
DRA-CSI-47e38074-2
0.244
MAK-UNK-f983951f-23
0.244
MAK-UNK-f983951f-21
0.243
SIM-SYN-7db9eb24-1
0.242
DRA-CSI-47e38074-6
0.242
MAR-TRE-8190bb11-7
0.242
LON-WEI-1908424e-1
0.242
AHN-SAT-de2502ba-7
0.241
MAT-POS-b5746674-51
0.240
MAR-TRE-4b834d9a-92
0.240
NIM-UNI-7f77122c-2
0.240
MAR-TRE-f6f5f473-94
0.240
MAR-TRE-4b834d9a-57
0.240
MAR-TRE-3159af1a-14
0.240
MAR-TRE-f6f5f473-90
0.240
AAR-UNI-c25c2f1e-21
0.240
DRA-CSI-47e38074-7
0.240
AHN-SAT-de2502ba-12
0.239