Molecular Properties | |
SMILES: | CC(=O)N1CCN(C(O)c2cccs2)C2CC(=O)N(c3cnccc3C)C21 |
MW: | 386.477 |
Fraction sp3: | 0.42 |
HBA: | 6 |
HBD: | 1 |
Rotatable Bonds: | 3 |
TPSA: | 76.98 |
cLogP: | 1.73812 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✔️ |
non_ring_acetal
DOU-UNK-b5326f8f-8
0.581
DOU-UNK-b5326f8f-5
0.536
DOU-UNK-b5326f8f-7
0.526
MAK-UNK-902cc841-15
0.314
DOU-UNK-b5326f8f-9
0.289
SEL-UNI-cd366922-4
0.288
MAK-UNK-902cc841-16
0.282
DOU-UNK-b5326f8f-6
0.279
KIM-UNI-60f168f5-4
0.278
KIM-UNI-60f168f5-6
0.276
DAN-RED-da448e80-18
0.275
VLA-UCB-1dbca3b4-4
0.272
KIM-UNI-60f168f5-8
0.271
KIM-UNI-60f168f5-2
0.270
DAN-RED-da448e80-19
0.268
DAN-RED-da448e80-20
0.268
KIM-UNI-60f168f5-10
0.266
KIM-UNI-60f168f5-3
0.265
MIC-UNK-e8a42ca9-1
0.265
KIM-UNI-60f168f5-5
0.263
KIM-UNI-60f168f5-7
0.259
EDJ-MED-e66f2cc5-1
0.257
DAN-RED-da448e80-17
0.257
NIM-UNI-36e12f95-1
0.255
PET-UNK-eda34f30-1
0.255
KIM-UNI-60f168f5-9
0.255
PET-UNK-5eca9d1d-3
0.250
MAK-UNK-902cc841-17
0.250
NIM-UNI-36e12f95-2
0.248
JAG-UCB-cedd89ab-1
0.245
VLA-UCB-00f2c2b3-6
0.244
AGN-NEW-63f62ae9-2
0.243
AGN-NEW-63f62ae9-1
0.243
STE-UNK-4e3fa4d2-1
0.243
MAR-TRE-67513f76-68
0.243
BEN-DND-6de5dfa0-10
0.242
MIC-UNK-df342a3f-2
0.241
PET-UNK-7a31b064-4
0.241
NAU-LAT-3f5f3993-3
0.241
PET-UNK-5eca9d1d-1
0.241
NAU-LAT-3f5f3993-2
0.240
MIC-UNK-e8a42ca9-2
0.239
MAK-UNK-7264f48c-5
0.239
VLA-UCB-00f2c2b3-5
0.238
PET-UNK-7a31b064-3
0.236
BEN-DND-6de5dfa0-5
0.235
MAR-TRE-4b834d9a-26
0.235
MIH-UNI-6b9ca91a-2
0.234
EDJ-MED-49816e9b-4
0.234
IND-SYN-2c708b29-1
0.233
MAT-POS-590ac91e-26
0.232
BEN-DND-6de5dfa0-26
0.232
SAM-UNK-2684b532-10
0.232
MAK-UNK-7264f48c-6
0.230
SCO-VAN-260d9628-1
0.229
ALE-HEI-f28a35b5-17
0.229
BEN-DND-22e6b372-2
0.229
NAU-LAT-3f5f3993-1
0.227
TRY-UNI-9f475305-4
0.226
RAL-THA-901e9a10-6
0.226
BEN-DND-6de5dfa0-27
0.225
ADA-UCB-6c2cb422-5
0.225
MAK-UNK-6ca90168-27
0.225
BEN-DND-22e6b372-1
0.224
PET-UNK-5eca9d1d-2
0.224
PET-UNK-94460c07-3
0.224
PET-SGC-a8a902d9-1
0.224
AAR-POS-d2a4d1df-3
0.224
MAK-UNK-6435e6c2-8
0.224
JAN-GHE-d851b096-6
0.223
AGN-NEW-9315dc74-5
0.222
MAR-TRE-d0525fbf-74
0.222
AGN-NEW-95323f67-1
0.222
MAK-UNK-7264f48c-4
0.221
NAU-LAT-3f5f3993-10
0.221
MAT-POS-590ac91e-13
0.221
VLA-UCB-05e51b3f-2
0.219
NAU-LAT-a5c7d7cb-3
0.219
EDJ-MED-3c65e9ce-1
0.218
MAT-POS-590ac91e-15
0.218
BEN-DND-93268d01-8
0.218
MAK-UNK-7264f48c-3
0.217
BEN-DND-6de5dfa0-14
0.217
ADA-UCB-6c2cb422-7
0.217
SIM-DEM-4fb93ec7-1
0.216
DAR-DIA-d6e5861b-10
0.216
BEN-DND-6de5dfa0-25
0.216
EDJ-MED-3c65e9ce-4
0.216
MAK-UNK-902cc841-3
0.216
MAR-TRE-67513f76-79
0.215
MAT-POS-590ac91e-6
0.214
SEB-EST-28768d06-1
0.214
TAT-ENA-80bfd3e5-47
0.214
TRY-UNI-2eddb1ff-8
0.214
RAL-THA-901e9a10-8
0.214
BEN-DND-22e6b372-4
0.214
BEN-DND-6de5dfa0-17
0.214
MAT-POS-590ac91e-14
0.214
TRY-UNI-9f475305-2
0.213
DAR-DIA-0cde14eb-6
0.213