Molecular Properties | |
SMILES: | Cn1cc(CCCc2ccccc2)c(C(=O)NC[C@@H]2CCCO2)n1 |
MW: | 327.428 |
Fraction sp3: | 0.47 |
HBA: | 4 |
HBD: | 1 |
Rotatable Bonds: | 7 |
TPSA: | 56.15 |
cLogP: | 2.5042 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
AAR-POS-0daf6b7e-46
AAR-POS-0daf6b7e-23
0.450
PAU-UNI-6d15a9f5-3
0.378
MAR-TRE-9c797165-16
0.374
MAR-TRE-9c797165-90
0.373
MAR-TRE-67513f76-1
0.373
WIL-NOV-066c4001-1
0.372
MAR-TRE-799db12b-18
0.343
MAR-TRE-4b834d9a-28
0.343
MAR-TRE-a78003aa-100
0.341
MAR-TRE-d0525fbf-51
0.333
LON-WEI-5e7d1b3e-13
0.324
LON-WEI-4d77710c-13
0.324
MAR-TRE-9c797165-50
0.321
BAR-COM-4e090d3a-55
0.315
MAR-TRE-67513f76-29
0.311
LON-WEI-adc59df6-32
0.306
MAR-TRE-a78003aa-48
0.293
BRU-UNI-248b30bc-18
0.291
MAR-TRE-3e4e6814-60
0.291
MAR-TRE-fd17a9b8-25
0.288
MAR-TRE-7f7bb9f0-34
0.286
MIC-UNK-deda7a44-2
0.282
MAR-TRE-67513f76-62
0.279
JUL-TUD-06b2044f-58
0.279
MAR-TRE-fd17a9b8-2
0.276
MAR-TRE-d0525fbf-32
0.276
JUA-UNI-b93289a4-1
0.275
MAT-POS-b5746674-37
0.274
LON-WEI-5e7d1b3e-59
0.274
LON-WEI-4d77710c-59
0.274
NEL-UNI-1464a899-4
0.274
MAR-TRE-04c86cea-27
0.272
MIC-UNK-4ce148f7-2
0.272
JUA-UNI-a9dfaed1-1
0.272
MAR-TRE-fd17a9b8-45
0.272
ALP-POS-88a7a97e-27
0.271
PAU-UNI-6d15a9f5-2
0.271
MAR-TRE-799db12b-21
0.265
BAR-COM-4e090d3a-11
0.265
MAR-TRE-fd17a9b8-8
0.262
AAR-UNI-c25c2f1e-68
0.262
ANT-DIA-b7f58f21-4
0.256
MAK-UNK-15efde89-1
0.256
MAR-TRE-f6f5f473-1
0.252
MAR-TRE-9d18ae8c-81
0.250
DRA-CSI-47e38074-3
0.250
MAK-UNK-230cdef2-3
0.248
MAR-TRE-799db12b-67
0.248
DAR-DIA-03336633-8
0.248
BAR-COM-4e090d3a-47
0.248
ANT-OPE-06da2058-1
0.248
MAR-TRE-e82e6c98-10
0.248
MAR-TRE-04c86cea-6
0.246
MAR-TRE-3159af1a-97
0.245
MAR-TRE-74c6519b-100
0.245
MAR-TRE-4f781e27-48
0.245
MAR-TRE-e82e6c98-34
0.245
DRA-CSI-47e38074-10
0.245
MAK-UNK-c749d764-22
0.244
MAK-UNK-ffc90da7-4
0.244
MAR-TRE-f6f5f473-65
0.244
IFT-SAT-023cfffe-2
0.243
MAT-POS-b5746674-13
0.243
MAR-TRE-6a44bbf2-9
0.242
MAK-UNK-b1917cc8-4
0.242
ALE-UNK-fca05062-4
0.241
DRA-CSI-47e38074-2
0.241
DAV-UNI-bdcebb58-4
0.241
MAK-UNK-d508046f-1
0.241
LON-WEI-b8d98729-5
0.240
DAV-UNI-bdcebb58-2
0.240
DRA-CSI-47e38074-6
0.240
AAR-UNI-c25c2f1e-100
0.240
MAR-TRE-0fda4e82-52
0.239
MAR-TRE-74c6519b-60
0.239
PAU-UNI-6d15a9f5-5
0.238
KRI-MAR-d2e3ef86-27
0.238
MAR-TRE-8190bb11-46
0.238
DRA-CSI-47e38074-7
0.238
DRA-CSI-47e38074-15
0.238
ALE-UNK-fca05062-3
0.237
DAV-UNI-bdcebb58-3
0.236
AAR-POS-0daf6b7e-30
0.236
MAR-TRE-e82e6c98-40
0.235
AAR-UNI-c25c2f1e-70
0.235
DAR-DIA-03336633-10
0.234
DAV-UNI-bdcebb58-1
0.234
AAR-POS-fca48359-3
0.234
NJA-MAN-b8640440-22
0.234
MAR-TRE-3e4e6814-94
0.233
MAR-TRE-a9136c7b-38
0.233
MAK-UNK-a7992eb3-21
0.233
GIA-UNK-5ec6c2b8-3
0.233
MAR-TRE-f6f5f473-82
0.232
FRA-BIO-8bf1eac9-8
0.231
MIC-UNK-deda7a44-9
0.231
MAR-TRE-0fda4e82-1
0.231
MAT-POS-ea426761-3
0.230
MAR-TRE-799db12b-4
0.229
BAR-COM-4e090d3a-4
0.229