Molecular Properties | |
SMILES: | COc1ccc(C2(CNC(=O)[C@@H]3CN(C)C(=O)c4ccccc43)CCOCC2)cc1 |
MW: | 408.2 |
Fraction sp3: | 0.42 |
HBA: | 4 |
HBD: | 1 |
Rotatable Bonds: | 5 |
TPSA: | 67.87 |
cLogP: | 2.73 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
MEL-NAT-8c3652c8-1
0.653
MAR-TRE-b77b7921-85
0.298
PET-UNK-fe31e24a-5
0.292
BEN-DND-f6031113-20
0.283
BEN-DND-f6031113-7
0.281
BEN-DND-f6031113-14
0.276
BEN-DND-f6031113-4
0.275
WAR-XCH-72a8c209-3
0.274
EDG-MED-9fc99cca-4
0.271
BEN-DND-f6031113-24
0.270
BEN-DND-f6031113-19
0.269
BEN-DND-f6031113-21
0.268
BEN-DND-f6031113-16
0.268
BEN-DND-f6031113-6
0.267
BEN-DND-f6031113-22
0.266
BEN-DND-f6031113-8
0.266
MAR-TRE-e86a56b5-74
0.263
EDG-MED-9fc99cca-3
0.262
EDG-MED-9fc99cca-1
0.262
EDG-MED-9fc99cca-2
0.260
BEN-DND-f6031113-5
0.259
BEN-DND-f6031113-13
0.258
BEN-DND-f6031113-23
0.256
BEN-DND-f6031113-15
0.256
MAR-TRE-c317dd82-12
0.255
EDJ-MED-eb111c00-1
0.254
MIC-UNK-91acba05-2
0.254
BEN-DND-f6031113-3
0.254
MAR-TRE-c317dd82-37
0.252
BEN-DND-f6031113-17
0.252
MAR-TRE-4f781e27-53
0.250
BEN-DND-f6031113-10
0.250
BEN-DND-f6031113-18
0.250
BEN-DND-f6031113-9
0.248
MAT-POS-35d3f55a-1
0.246
MAR-TRE-c317dd82-47
0.246
PEI-IMP-668afc53-1
0.245
RAL-THA-5ed3c24e-2
0.243
MAR-TRE-2fd8122f-50
0.243
DRA-CSI-47e38074-6
0.243
JOH-MEM-5e386bbd-1
0.243
BEN-DND-f6031113-11
0.241
BEN-DND-f6031113-2
0.239
JUL-TUD-06b2044f-118
0.239
BEN-DND-f6031113-12
0.239
MAR-TRE-d0525fbf-75
0.238
BEN-DND-f6031113-1
0.237
PET-UNK-e9bc7c59-6
0.237
MAR-TRE-c317dd82-25
0.236
MAR-TRE-c317dd82-86
0.236
BRU-UNI-248b30bc-46
0.235
NIM-UNI-13494739-11
0.234
MAR-TRE-be9ff7d2-91
0.232
PET-UNK-fe31e24a-6
0.232
PET-UNK-e9bc7c59-5
0.231
EDJ-MED-c7fc9efa-2
0.230
MAR-TRE-04c86cea-56
0.230
MAR-TRE-b77b7921-15
0.228
MAR-TRE-a9136c7b-7
0.228
NAU-LAT-64bf4c5d-4
0.228
MAR-TRE-d0525fbf-12
0.226
MAR-TRE-9d18ae8c-13
0.225
MAR-TRE-fd17a9b8-36
0.225
TAT-ENA-80bfd3e5-16
0.225
MAR-TRE-2fd8122f-64
0.224
MAR-TRE-2fd8122f-75
0.223
EDJ-MED-be9e6f63-1
0.223
MAR-TRE-92684b97-14
0.222
DRA-CSI-47e38074-8
0.220
NIM-UNI-13494739-8
0.220
MAR-TRE-f6f5f473-4
0.220
PET-UNK-e9bc7c59-4
0.220
RAL-THA-05e671eb-8
0.220
DRA-CSI-47e38074-13
0.219
LON-WEI-ff7b210a-6
0.218
GIA-UNK-3f36037a-6
0.218
MAR-TRE-04c86cea-5
0.218
MAR-TRE-4b834d9a-39
0.217
MAR-TRE-7f7bb9f0-90
0.217
AAR-POS-0daf6b7e-18
0.216
EDJ-MED-c99b2211-1
0.216
LON-WEI-1908424e-8
0.216
MAR-TRE-4b834d9a-23
0.215
NAU-LAT-28398581-5
0.215
MAR-TRE-d0525fbf-3
0.214
EDJ-MED-eb111c00-2
0.214
NAU-LAT-8502cac5-9
0.214
NAU-LAT-64bf4c5d-3
0.214
MAR-TRE-04c86cea-11
0.213
MAR-TRE-7f7bb9f0-81
0.212
DRA-CSI-7ec17797-5
0.212
GIA-UNK-3f36037a-2
0.212
MAR-TRE-b77b7921-72
0.212
LON-WEI-4d77710c-1
0.212
LON-WEI-5e7d1b3e-1
0.212
MAR-TRE-c8530538-27
0.211
MAT-POS-5cd9ea36-6
0.211
MAT-POS-bf364d7a-9
0.211
MAT-POS-bf364d7a-10
0.211
JOH-UNI-ededfdb6-6
0.211