Molecular Properties | |
SMILES: | O=C(CCCN1C(=O)CSc2ncccc21)NCCCN1CCOCC1 |
MW: | 378.17 |
Fraction sp3: | 0.61 |
HBA: | 6 |
HBD: | 1 |
Rotatable Bonds: | 8 |
TPSA: | 74.77 |
cLogP: | 1.14 |
Covalent Warhead: | ✔️ |
Covalent Fragment: | ✗ |
Source | |
Mcule: | MCULE-9382644899 |
MolPort: | MolPort-007-676-997 |
Aliphatic long chain
Long aliphatic chain
MAR-TRE-9c797165-29
0.729
MAR-TRE-67513f76-19
0.618
MAR-TRE-3e4e6814-84
0.607
MAR-TRE-9c797165-50
0.591
MAR-TRE-74c6519b-98
0.587
MAR-TRE-4b834d9a-66
0.585
MAR-TRE-3e4e6814-97
0.558
MAR-TRE-d0525fbf-80
0.556
MAR-TRE-74c6519b-93
0.495
MAR-TRE-d0525fbf-26
0.441
MAR-TRE-d0525fbf-36
0.440
MAR-TRE-67513f76-29
0.416
MAR-TRE-67513f76-15
0.400
MAR-TRE-fd17a9b8-68
0.398
MAR-TRE-4b834d9a-68
0.394
MAR-TRE-d0525fbf-52
0.393
MAR-TRE-4b834d9a-94
0.383
MAR-TRE-4b834d9a-70
0.374
MAR-TRE-d0525fbf-69
0.370
MAR-TRE-7f7bb9f0-88
0.361
MAR-TRE-4b834d9a-53
0.357
MAR-TRE-fd17a9b8-20
0.346
MAR-TRE-fd17a9b8-87
0.319
MAR-TRE-7f7bb9f0-71
0.316
MAR-TRE-3e4e6814-25
0.304
MAR-TRE-7f7bb9f0-80
0.303
SIM-DEM-2843056b-1
0.295
MAR-TRE-7f7bb9f0-51
0.286
MAR-TRE-67513f76-34
0.284
MED-COV-4280ac29-22
0.279
MAR-LAB-ff9967db-17
0.279
MAR-TRE-3e4e6814-17
0.276
MAR-TRE-9c797165-81
0.275
MAR-TRE-9c797165-54
0.274
MAR-TRE-4b834d9a-91
0.273
MAK-UNK-af83ef51-31
0.270
JUA-UNI-bc099708-3
0.270
MAR-TRE-67513f76-5
0.269
MAR-TRE-7f7bb9f0-60
0.267
ALP-POS-02c6a514-55
0.266
MAR-TRE-67513f76-50
0.265
MAR-TRE-7f7bb9f0-36
0.264
MAR-TRE-a9136c7b-11
0.263
LON-WEI-adc59df6-25
0.262
ALP-POS-88a7a97e-47
0.262
BAR-COM-4e090d3a-54
0.258
MAR-TRE-f6f5f473-65
0.258
MAR-TRE-fd17a9b8-7
0.257
MAR-TRE-67513f76-10
0.257
MAR-LAB-ca4662a6-5
0.253
MAR-TRE-67513f76-40
0.252
MAR-TRE-9c797165-53
0.252
MAR-TRE-04c86cea-89
0.252
MAR-TRE-a3327163-23
0.250
MAR-TRE-9c797165-65
0.250
MAR-TRE-67513f76-72
0.250
MAR-TRE-c317dd82-69
0.248
MAR-TRE-d0525fbf-51
0.246
MAR-TRE-04c86cea-47
0.246
MAR-TRE-c317dd82-23
0.246
MAT-POS-b5746674-109
0.241
LON-WEI-4d77710c-16
0.241
LON-WEI-5e7d1b3e-16
0.241
JON-UNI-57097b3f-6
0.241
MAT-POS-2492181e-11
0.241
SAD-SAT-7d5528d9-31
0.241
MAR-TRE-3e4e6814-26
0.240
MAR-TRE-9c797165-72
0.239
MAR-TRE-f6f5f473-24
0.238
ALP-POS-780445ae-1
0.238
MAR-TRE-7f7bb9f0-45
0.238
MAR-TRE-b77b7921-99
0.237
MAR-TRE-04c86cea-32
0.236
MAK-UNK-009ebe36-4
0.235
MAK-UNK-987948f6-10
0.235
MAR-TRE-9c797165-6
0.235
MAR-TRE-2fd8122f-43
0.234
MAR-TRE-d0525fbf-65
0.234
MAR-TRE-3e4e6814-16
0.233
DAR-DIA-43a5904b-16
0.233
MAR-TRE-f5c2d31c-68
0.232
AAR-UNI-c25c2f1e-91
0.230
SAD-SAT-7d5528d9-1
0.230
MAR-TRE-9c797165-3
0.229
JOR-UNI-2fc98d0b-6
0.229
MAR-TRE-4b834d9a-85
0.229
SAD-SAT-2ceae68f-9
0.229
MAR-TRE-d0525fbf-96
0.228
BAR-COM-4e090d3a-45
0.228
MAK-UNK-987948f6-12
0.228
MAR-TRE-6a44bbf2-67
0.228
BEN-DND-93268d01-10
0.228
SAD-SAT-24589cd1-6
0.227
JOH-UNI-27ac80fd-3
0.227
JOR-UNI-61e7b1d5-17
0.227
SAD-SAT-135344c3-1
0.226
JOR-UNI-2fc98d0b-9
0.226
MAR-TRE-fd17a9b8-62
0.225
MAT-POS-b5746674-9
0.225
MAR-TRE-b77b7921-47
0.225