Molecular Properties | |
SMILES: | N#Cc1ccccc1CN(C1CCC(O)CC1)C1CCN(C(=O)C(N)=O)CC1 |
MW: | 384.48 |
Fraction sp3: | 0.57 |
HBA: | 5 |
HBD: | 2 |
Rotatable Bonds: | 4 |
TPSA: | 110.66 |
cLogP: | 1.14008 |
Covalent Warhead: | ✔️ |
Covalent Fragment: | ✔️ |
alpha_dicarbonyl
diketo group
α-Diketones
Filter41_12_dicarbonyl
1,2-dicarbonyl not in ring
Oxalyl
WAR-XCH-72a8c209-10
0.736
WAR-XCH-72a8c209-6
0.722
WAR-XCH-72a8c209-14
0.625
MAK-UNK-bae89c02-2
0.494
WAR-XCH-72a8c209-12
0.319
MAK-UNK-6ca90168-9
0.317
MAR-TRE-14ce9fd6-63
0.289
MAR-TRE-1c920f6f-10
0.289
MAK-UNK-10dfa458-38
0.283
MAK-UNK-6ca90168-6
0.261
MAR-TRE-14ce9fd6-87
0.261
MAR-TRE-14ce9fd6-1
0.255
SAD-SAT-2ceae68f-4
0.248
WAR-XCH-bdd24732-40
0.247
SAD-SAT-f2e2579e-4
0.245
WAR-XCH-72a8c209-4
0.245
WAR-XCH-bdd24732-47
0.242
MAR-TRE-a78003aa-46
0.242
AAR-POS-d2a4d1df-37
0.242
MAR-TRE-6a44bbf2-7
0.242
WAR-XCH-bdd24732-32
0.240
WAR-XCH-bdd24732-1
0.238
WAR-XCH-bdd24732-30
0.238
WAR-XCH-72a8c209-5
0.237
WAR-XCH-b0339bbe-8
0.237
WAR-XCH-72a8c209-9
0.237
MAR-TRE-1c920f6f-42
0.237
WAR-XCH-72a8c209-13
0.235
WAR-XCH-72a8c209-7
0.234
WAR-XCH-79d12f6e-11
0.234
MAK-UNK-6ca90168-5
0.233
MAR-TRE-1c920f6f-3
0.232
WAR-XCH-bdd24732-27
0.229
LON-WEI-4d77710c-70
0.228
LON-WEI-5e7d1b3e-70
0.228
GAB-REV-4a4e2ff3-13
0.227
RAL-THA-2d450e86-40
0.227
MAR-TRE-1c920f6f-93
0.226
MAK-UNK-6ca90168-8
0.226
SAD-SAT-89668ff1-3
0.225
WAR-XCH-b0339bbe-14
0.225
JUA-UNI-b93289a4-1
0.225
MAR-TRE-a3327163-44
0.225
DRA-CSI-47e38074-2
0.225
MAK-UNK-3f402c2b-13
0.224
MAK-UNK-6ca90168-7
0.223
WAR-XCH-79d12f6e-2
0.223
DRA-CSI-47e38074-5
0.222
WAR-XCH-bdd24732-8
0.221
MAR-TRE-1c920f6f-83
0.219
MAR-TRE-1c920f6f-47
0.219
WAR-XCH-b0339bbe-13
0.218
MAR-TRE-6c5ef77a-33
0.218
DRA-CSI-47e38074-10
0.217
WAR-XCH-bdd24732-28
0.217
WAR-XCH-bdd24732-39
0.217
KAT-FAI-9b65c29e-1
0.217
WAR-XCH-bdd24732-2
0.216
MAR-TRE-1c920f6f-96
0.216
MAR-TRE-1c920f6f-82
0.216
DRA-CSI-47e38074-14
0.215
WAR-XCH-b0339bbe-21
0.215
WAR-XCH-bdd24732-44
0.215
MAR-TRE-799db12b-89
0.214
TAM-UNI-d1c3dd9f-9
0.214
DUN-NEW-f8ce3686-2
0.214
PAT-UNK-b2d83456-1
0.213
MAR-TRE-0fda4e82-25
0.213
SAD-SAT-89668ff1-1
0.212
SAD-SAT-89668ff1-6
0.212
MAR-TRE-6c5ef77a-26
0.212
MAR-TRE-1c920f6f-74
0.212
CLI-UNI-032f7715-3
0.212
WIL-LEE-23e8b574-5
0.211
MAR-TRE-0fda4e82-52
0.211
DUN-NEW-f8ce3686-18
0.211
VAL-UNK-82caa8e7-1
0.211
LIZ-THE-8e85e675-1
0.211
VIK-SYN-9a3d118a-8
0.211
MAK-UNK-10dfa458-40
0.211
MAR-TRE-0fda4e82-84
0.210
MAR-TRE-fd17a9b8-3
0.210
AAR-POS-0daf6b7e-32
0.209
WAR-XCH-bdd24732-43
0.209
DRA-CSI-47e38074-4
0.209
MAK-UNK-10dfa458-9
0.209
WAR-XCH-bdd24732-19
0.207
DRA-CSI-47e38074-12
0.207
DRA-CSI-47e38074-3
0.207
MAR-UNI-9d4da90d-6
0.207
MAK-UNK-5d2caa6f-8
0.206
NAU-LAT-3f5f3993-3
0.206
MAK-UNK-10dfa458-7
0.206
NJA-MAN-00c90aa2-33
0.206
WAR-XCH-b0339bbe-6
0.205
MAR-TRE-a3327163-37
0.205
MAR-TRE-6c5ef77a-8
0.204
MAK-UNK-10dfa458-39
0.204
JAN-GHE-fd8d85a5-8
0.204
DUN-NEW-f8ce3686-3
0.204