Molecular Properties | |
SMILES: | CC1(C)S[C@H]2c3ccccc3C(=O)N2[C@@]1(C)C(=O)NCCC(=O)Nc1cccnc1 |
MW: | 424.16 |
Fraction sp3: | 0.36 |
HBA: | 5 |
HBD: | 2 |
Rotatable Bonds: | 5 |
TPSA: | 91.4 |
cLogP: | 2.97 |
Covalent Warhead: | ✔️ |
Covalent Fragment: | ✗ |
Long aliphatic chain
MAR-TRE-74c6519b-58
0.408
MAR-TRE-f6f5f473-2
0.400
MAR-TRE-04c86cea-5
0.396
MAR-TRE-7f7bb9f0-81
0.396
MAR-TRE-7f7bb9f0-38
0.390
MAR-TRE-74c6519b-54
0.388
MAR-TRE-04c86cea-87
0.378
MAR-TRE-b77b7921-80
0.376
MAR-TRE-7f7bb9f0-82
0.375
MAR-TRE-7f7bb9f0-15
0.374
MAR-TRE-74c6519b-42
0.373
MAR-TRE-74c6519b-81
0.369
MAR-TRE-9c797165-57
0.369
MAR-TRE-4b834d9a-77
0.368
MAR-TRE-3e4e6814-59
0.363
MAR-TRE-9c797165-48
0.363
JOH-IMS-62aeb97d-5
0.357
MAR-TRE-3e4e6814-47
0.352
MED-UNK-e6e8ef8a-3
0.333
ALE-HEI-f28a35b5-14
0.333
KEI-TRE-d5e2018a-68
0.330
MAR-TRE-3e4e6814-61
0.327
MED-UNK-e6e8ef8a-4
0.327
MAK-UNK-ca11b4f7-1
0.326
MAR-TRE-3e4e6814-100
0.324
MED-UNK-e6e8ef8a-6
0.323
DUN-NEW-f8ce3686-9
0.321
MAR-TRE-7f7bb9f0-76
0.321
MAR-TRE-3e4e6814-93
0.320
KEI-TRE-d5e2018a-26
0.318
MAR-TRE-2fd8122f-62
0.318
MAR-TRE-4b834d9a-97
0.318
MAR-TRE-4b834d9a-96
0.318
MAR-TRE-67513f76-81
0.318
MAR-TRE-3e4e6814-50
0.317
MAR-TRE-04c86cea-97
0.317
THO-SYG-f9b2970d-2
0.315
MAR-TRE-b77b7921-52
0.315
MAR-TRE-04c86cea-93
0.315
MAR-TRE-b77b7921-81
0.314
MAK-UNK-c749d764-13
0.314
MAR-TRE-67513f76-87
0.314
MAR-TRE-b77b7921-17
0.314
MAR-TRE-4b834d9a-82
0.312
MAR-TRE-9c797165-87
0.312
MAR-TRE-fd17a9b8-39
0.312
SAD-SAT-cefd50cc-6
0.312
MAR-TRE-2fd8122f-72
0.311
NAU-LAT-64f4b287-10
0.311
MAR-TRE-2fd8122f-99
0.311
MAR-TRE-67513f76-13
0.311
MAR-TRE-2fd8122f-78
0.310
MAR-TRE-2fd8122f-20
0.310
MED-UNK-e6e8ef8a-5
0.309
MAR-TRE-9c797165-21
0.308
MAR-TRE-b77b7921-53
0.308
KEI-TRE-d5e2018a-77
0.308
MAR-TRE-3e4e6814-62
0.308
MAR-TRE-4b834d9a-31
0.308
DUN-NEW-f8ce3686-8
0.307
LON-WEI-120e5cf5-11
0.307
MAR-TRE-67513f76-73
0.307
MAK-UNK-a7b37c5e-2
0.306
CHA-MCP-85291e1d-1
0.305
MAR-TRE-7f7bb9f0-90
0.304
MAR-TRE-7f7bb9f0-74
0.303
MAR-TRE-f6f5f473-46
0.303
SAD-SAT-f25ee457-3
0.303
THO-SYG-f9b2970d-6
0.302
MAD-FNM-828af174-1
0.302
PAU-UNI-b33c5197-1
0.302
SAN-PRS-52b81272-2
0.301
CHR-SOS-59746812-1
0.301
ADA-UNI-f8e79267-6
0.301
MAR-TRE-9c797165-52
0.301
MAR-TRE-7f7bb9f0-53
0.301
MAR-TRE-d0525fbf-33
0.301
MAR-TRE-b77b7921-83
0.301
MAR-TRE-67513f76-22
0.300
MAR-TRE-67513f76-93
0.300
MAR-TRE-7f7bb9f0-56
0.300
KEI-TRE-d5e2018a-74
0.299
PET-SGC-d0156db4-2
0.299
MAK-UNK-129dcd6f-5
0.299
MAR-TRE-9c797165-12
0.299
MAR-TRE-9c797165-60
0.299
MAR-TRE-d0525fbf-64
0.299
MAR-TRE-f6f5f473-52
0.299
MAK-UNK-c749d764-17
0.299
FRA-FAC-9ed5a63a-1
0.299
MAK-UNK-a7b37c5e-1
0.299
ALE-HEI-f28a35b5-9
0.299
AAR-POS-d2a4d1df-13
0.299
MAK-UNK-ca11b4f7-3
0.299
CHR-SOS-59746812-5
0.298
MAR-TRE-74c6519b-91
0.298
KEI-TRE-d5e2018a-63
0.298
MAR-TRE-04c86cea-7
0.298
MAR-TRE-2fd8122f-3
0.298
THO-SYG-f9b2970d-1
0.297