Molecular Properties | |
SMILES: | C#CC(=O)OCN1CCC(N(Cc2ccccc2C#N)C2CCC(O)CC2)CC1 |
MW: | 395.503 |
Fraction sp3: | 0.57 |
HBA: | 6 |
HBD: | 1 |
Rotatable Bonds: | 6 |
TPSA: | 76.8 |
cLogP: | 2.26208 |
Covalent Warhead: | ✔️ |
Covalent Fragment: | ✔️ |
activated_acetylene
non_ring_CH2O_acetal
Michael acceptor
triple bond
Filter43_michael_acceptor_sp1
aliphatic ester, not lactones
Ester
alkynyl michael acceptor2
triple_bond
WAR-XCH-72a8c209-11
0.625
WAR-XCH-72a8c209-10
0.617
WAR-XCH-72a8c209-6
0.605
MAK-UNK-bae89c02-2
0.463
WAR-XCH-72a8c209-13
0.361
MAK-UNK-6ca90168-9
0.295
MAR-TRE-a3327163-44
0.272
MAR-TRE-14ce9fd6-87
0.272
MAR-TRE-14ce9fd6-63
0.270
MAK-UNK-10dfa458-38
0.255
MAR-TRE-a78003aa-46
0.240
MAR-TRE-1c920f6f-76
0.238
MAR-TRE-799db12b-89
0.238
WAR-XCH-79d12f6e-11
0.232
WAR-XCH-bdd24732-40
0.232
WAR-XCH-72a8c209-7
0.232
WAR-XCH-72a8c209-4
0.230
WAR-XCH-bdd24732-47
0.229
LON-WEI-4d77710c-70
0.227
LON-WEI-5e7d1b3e-70
0.227
RAL-THA-2d450e86-40
0.225
JUA-UNI-b93289a4-1
0.224
SAM-UNK-2684b532-8
0.224
WAR-XCH-72a8c209-9
0.223
WAR-XCH-79d12f6e-2
0.222
WAR-XCH-bdd24732-1
0.222
MAK-UNK-6ca90168-7
0.222
SAD-SAT-2ceae68f-4
0.222
MAR-TRE-a3327163-64
0.221
SAD-SAT-f2e2579e-4
0.220
MAR-TRE-1c920f6f-10
0.220
MAR-UNI-9d4da90d-6
0.219
MAR-TRE-a3327163-49
0.218
WAR-XCH-bdd24732-2
0.216
MAR-TRE-6a44bbf2-7
0.214
AAR-POS-d2a4d1df-37
0.214
WAR-XCH-bdd24732-30
0.213
MAR-TRE-0fda4e82-25
0.213
MAR-TRE-1c920f6f-93
0.212
PET-SGC-39d74636-2
0.212
JAN-UNI-2e92c4b1-3
0.212
MAK-UNK-6ca90168-8
0.212
WAR-XCH-b0339bbe-8
0.212
WAR-XCH-72a8c209-12
0.212
MAK-UNK-3f402c2b-13
0.212
JUA-UNI-a9dfaed1-1
0.211
MAR-TRE-1c920f6f-6
0.210
SAM-UNK-2684b532-9
0.209
SAM-UNK-2684b532-10
0.209
MAR-TRE-a3327163-56
0.208
JON-UIO-066ce08b-6
0.208
JOR-UNI-61e7b1d5-5
0.207
MAK-UNK-6ca90168-6
0.206
MAR-TRE-1c920f6f-83
0.206
HAR-NEW-e34cb1ae-2
0.205
MAK-UNK-5e88aa6a-3
0.205
BEN-DND-031a96cc-7
0.205
MAT-POS-ea426761-35
0.205
GAB-REV-4a4e2ff3-13
0.205
JOR-UNI-61e7b1d5-6
0.205
MAR-TRE-a3327163-23
0.204
WAR-XCH-bdd24732-32
0.204
WAR-XCH-b0339bbe-21
0.204
SAD-SAT-f25ee457-4
0.204
UNK-CYC-68f84b31-75
0.203
JAG-SYN-9c2cd0bd-9
0.202
WAR-XCH-b0339bbe-14
0.202
JUA-UNI-b93289a4-4
0.202
MAK-UNK-31051d4e-1
0.200
BEN-DND-031a96cc-4
0.200
MAR-TRE-799db12b-52
0.200
DUN-NEW-f8ce3686-18
0.200
PAT-UNK-b2d83456-1
0.200
GIA-UNK-595fac82-5
0.200
WAR-XCH-72a8c209-5
0.200
JUA-UNI-a9dfaed1-4
0.198
MAR-TRE-2fd8122f-68
0.198
MAR-TRE-a3327163-94
0.198
LIZ-THE-8e85e675-1
0.198
UNK-CYC-68f84b31-56
0.197
KIM-UNI-7d12df64-2
0.196
TRY-UNI-9f475305-1
0.195
KAT-FAI-9b65c29e-1
0.195
WAR-XCH-bdd24732-27
0.195
WAR-XCH-bdd24732-28
0.195
WAR-XCH-b0339bbe-13
0.194
MAK-UNK-5d2caa6f-8
0.194
MAK-UNK-10dfa458-7
0.194
MAR-TRE-a3327163-4
0.194
MAR-TRE-f5c2d31c-48
0.194
MAK-UNK-6ca90168-5
0.194
UNK-CYC-68f84b31-47
0.194
JOR-UNI-61e7b1d5-23
0.194
MAR-TRE-a3327163-73
0.194
VAL-ASS-db6a4353-1
0.194
JOO-PER-74f994a9-1
0.194
JOR-UNI-61e7b1d5-22
0.193
JOR-UNI-61e7b1d5-24
0.193
WAR-XCH-bdd24732-6
0.193
DUN-NEW-f8ce3686-15
0.193