Molecular Properties | |
SMILES: | CN1C[C@@H](C(=O)NCC2(c3cccc(C(F)(F)F)c3)CCOCC2)c2ccccc2C1=O |
MW: | 446.18 |
Fraction sp3: | 0.42 |
HBA: | 3 |
HBD: | 1 |
Rotatable Bonds: | 4 |
TPSA: | 58.64 |
cLogP: | 3.74 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
MEL-NAT-8c3652c8-6
0.653
BEN-DND-f6031113-20
0.282
BEN-DND-f6031113-7
0.280
BEN-DND-f6031113-14
0.275
BEN-DND-f6031113-4
0.274
EDG-MED-9fc99cca-1
0.271
BEN-DND-f6031113-18
0.269
BEN-DND-f6031113-9
0.267
EDG-MED-9fc99cca-3
0.262
BEN-DND-f6031113-17
0.261
EDG-MED-9fc99cca-4
0.261
JUL-TUD-06b2044f-118
0.261
MAR-TRE-4f781e27-53
0.261
BEN-DND-f6031113-10
0.259
BEN-DND-f6031113-19
0.259
EDG-MED-9fc99cca-2
0.259
BEN-DND-f6031113-16
0.258
BEN-DND-f6031113-6
0.257
BEN-DND-f6031113-12
0.257
BEN-DND-f6031113-8
0.256
BEN-DND-f6031113-1
0.255
BRU-UNI-248b30bc-46
0.254
BEN-DND-f6031113-5
0.250
BEN-DND-f6031113-11
0.250
BEN-DND-f6031113-24
0.250
BEN-DND-f6031113-2
0.248
BEN-DND-f6031113-13
0.248
BEN-DND-f6031113-21
0.248
BEN-DND-f6031113-15
0.246
BEN-DND-f6031113-22
0.246
BEN-DND-f6031113-3
0.245
MIC-UNK-91acba05-2
0.244
EDJ-MED-eb111c00-1
0.244
RAL-THA-5ed3c24e-2
0.244
PET-UNK-e9bc7c59-6
0.237
BEN-DND-f6031113-23
0.237
MAR-TRE-92684b97-14
0.234
PET-UNK-fe31e24a-6
0.233
PET-UNK-e9bc7c59-5
0.231
PET-UNK-fe31e24a-5
0.231
MAR-TRE-d0525fbf-75
0.229
NAU-LAT-64bf4c5d-4
0.229
LON-WEI-1908424e-8
0.227
MAR-TRE-9d18ae8c-13
0.226
NAU-LAT-28398581-5
0.226
KEI-TRE-d5e2018a-94
0.223
VLA-UNK-0ffe3317-2
0.223
LON-WEI-4d77710c-23
0.222
LON-WEI-5e7d1b3e-23
0.222
MAR-TRE-be9ff7d2-91
0.222
GIA-UNK-7337c2f3-13
0.221
PET-UNK-e9bc7c59-4
0.221
EDJ-MED-c7fc9efa-2
0.220
RAV-REL-e0cd5b56-2
0.218
IND-SYN-6c8299e8-2
0.218
TAT-ENA-80bfd3e5-35
0.218
MAT-POS-162a9720-2
0.217
NIL-NON-a189c016-1
0.217
ARI-TAT-5792557e-11
0.217
MAR-TRE-c317dd82-25
0.216
NAU-LAT-64bf4c5d-3
0.215
NAU-LAT-8502cac5-9
0.215
BRU-THA-92256091-56
0.215
GIA-UNK-3f36037a-2
0.214
MAK-UNK-ec98eaf6-42
0.212
MAR-TRE-c317dd82-12
0.212
EDJ-MED-e69ed63d-17
0.211
MAR-TRE-04c86cea-5
0.209
EDJ-MED-343bb62d-1
0.209
MAR-TRE-c317dd82-37
0.209
EDJ-MED-c99b2211-1
0.209
SAD-SAT-7d5528d9-5
0.208
NAU-LAT-28398581-7
0.208
RAV-REL-e0cd5b56-1
0.208
FAR-UNI-736b943a-7
0.208
AAR-POS-fca48359-9
0.208
TAM-UNI-d1c3dd9f-7
0.208
GIA-UNK-3f36037a-6
0.208
RAL-THA-a9c31980-8
0.207
EDJ-MED-e69ed63d-7
0.207
EDJ-MED-cc48ee33-6
0.206
JAG-UCB-ef2c0e8e-7
0.205
MAR-TRE-c317dd82-47
0.205
MAT-POS-5cd9ea36-6
0.204
MAT-POS-bf364d7a-9
0.204
MAT-POS-bf364d7a-10
0.204
EDJ-MED-e69ed63d-18
0.204
MAR-TRE-c317dd82-86
0.204
MAR-TRE-6a44bbf2-6
0.204
ALP-POS-8b8a49e1-2
0.203
NAU-LAT-64bf4c5d-1
0.203
MAT-POS-c7726e07-1
0.203
EDJ-MED-0186a59b-5
0.203
MAT-POS-e119ab4f-1
0.203
MAT-POS-c7726e07-2
0.203
EDJ-MED-e69ed63d-13
0.203
ANT-OPE-66a89c65-1
0.202
EDJ-MED-41558c53-13
0.201
LUO-POS-edefcc0e-1
0.201
LUO-POS-74179f4f-1
0.201