Molecular Properties | |
SMILES: | C=C(C)CN1CCN(C[C@@H](CC(=O)Nc2cccnc2OC)C(=O)O)CC1 |
MW: | 376.21 |
Fraction sp3: | 0.53 |
HBA: | 6 |
HBD: | 2 |
Rotatable Bonds: | 9 |
TPSA: | 95.0 |
cLogP: | 1.31 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
isolated alkene
MAR-TRE-67513f76-82
0.358
MAR-TRE-67513f76-100
0.344
MAR-TRE-9c797165-3
0.323
MAR-TRE-d0525fbf-98
0.314
MAR-TRE-67513f76-73
0.290
MAR-TRE-7f7bb9f0-83
0.284
BEN-DND-6de5dfa0-21
0.271
SIM-DEM-2843056b-7
0.269
EDJ-MED-3c65e9ce-3
0.257
MAR-TRE-9c797165-17
0.253
MAR-TRE-67513f76-30
0.252
SIM-DEM-2843056b-3
0.250
BEN-DND-09b88bf4-5
0.247
BEN-DND-93268d01-9
0.247
BEN-DND-93268d01-11
0.247
SIM-DEM-2843056b-6
0.243
BEN-DND-6de5dfa0-7
0.242
BEN-DND-09b88bf4-6
0.242
BEN-DND-93268d01-8
0.242
EDJ-MED-3c65e9ce-1
0.242
MAR-TRE-0fda4e82-89
0.240
MAR-TRE-7f7bb9f0-95
0.240
BEN-DND-6de5dfa0-19
0.240
BEN-DND-09b88bf4-7
0.239
AAR-POS-0daf6b7e-20
0.238
BEN-DND-6de5dfa0-6
0.238
JAR-IMP-b007c7c2-16
0.236
BEN-DND-09b88bf4-3
0.235
BEN-DND-6de5dfa0-3
0.235
NAU-LAT-3f5f3993-5
0.235
BEN-DND-6de5dfa0-5
0.235
MAR-TRE-9c797165-39
0.235
MAR-TRE-67513f76-24
0.233
MAR-TRE-3159af1a-100
0.233
MAR-TRE-7f7bb9f0-61
0.233
MAR-TRE-d0525fbf-64
0.233
MAR-TRE-6c5ef77a-67
0.233
BEN-DND-03406596-7
0.232
BEN-DND-6de5dfa0-1
0.232
BEN-DND-6de5dfa0-20
0.232
MAR-TRE-9c797165-52
0.232
NIR-THE-b7e8e081-1
0.232
BEN-DND-09b88bf4-2
0.232
SIM-DEM-2843056b-5
0.232
BEN-DND-6de5dfa0-22
0.232
BEN-DND-6de5dfa0-24
0.232
MAR-TRE-3159af1a-49
0.231
ALP-POS-90c18d1d-1
0.231
MAK-UNK-a7b37c5e-3
0.231
BAR-COM-0f94fc3d-27
0.231
MAR-TRE-1c920f6f-3
0.230
BEN-DND-09b88bf4-1
0.229
BEN-DND-6de5dfa0-2
0.229
MAR-TRE-3e4e6814-63
0.229
MAR-TRE-3e4e6814-81
0.229
NAU-LAT-a5c7d7cb-1
0.228
VLA-UCB-05e51b3f-1
0.228
ALP-POS-6747fa38-1
0.228
BEN-DND-6de5dfa0-11
0.228
EDJ-MED-3c65e9ce-2
0.228
NIR-THE-d08c3b48-1
0.228
EDJ-MED-3c65e9ce-4
0.227
BEN-DND-61647d40-17
0.227
MAR-TRE-0fda4e82-90
0.226
MAR-TRE-67513f76-37
0.226
MAR-TRE-3e4e6814-6
0.226
BAR-COM-0f94fc3d-57
0.226
MAR-TRE-3e4e6814-55
0.225
BEN-DND-09b88bf4-8
0.225
MAR-TRE-3159af1a-14
0.224
MAR-TRE-3159af1a-73
0.224
ANU-UNK-2781581f-1
0.224
RED-SAT-26a928c9-1
0.224
MAR-TRE-3159af1a-46
0.224
BEN-DND-6de5dfa0-23
0.223
MAT-POS-590ac91e-7
0.223
MAR-TRE-1c920f6f-74
0.223
MAR-TRE-f6f5f473-37
0.223
MAR-TRE-b77b7921-73
0.222
MAR-TRE-7f7bb9f0-55
0.222
MAR-TRE-6a44bbf2-27
0.222
SIM-DEM-2843056b-1
0.221
MAR-TRE-3159af1a-13
0.221
AGN-NEW-c7b24fe3-3
0.220
MAR-TRE-f5c2d31c-67
0.220
MAT-POS-590ac91e-11
0.220
MAR-TRE-0fda4e82-76
0.219
JIN-POS-6dc588a4-23
0.219
MAR-TRE-a9136c7b-69
0.219
SID-ELM-8b394441-2
0.219
SID-ELM-8b394441-4
0.219
JOH-UNI-ededfdb6-8
0.219
BEN-DND-93268d01-10
0.219
DUN-NEW-f8ce3686-6
0.218
AGN-NEW-c7b24fe3-2
0.218
BEN-DND-6de5dfa0-16
0.218
NIR-THE-b7e8e081-2
0.218
JOH-UNI-ededfdb6-9
0.218
MAR-TRE-7f7bb9f0-88
0.217
MAK-UNK-849bee6c-1
0.217