Molecular Properties | |
SMILES: | C[C@H]1CC[C@H](CC(=O)Nc2cccnc2)CC1 |
MW: | 232.327 |
Fraction sp3: | 0.57 |
HBA: | 2 |
HBD: | 1 |
Rotatable Bonds: | 3 |
TPSA: | 41.99 |
cLogP: | 3.2365 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Source | |
Mcule Ultimate: | FYQMQVGDVIDYED-HAQNSBGRSA-N |
ALE-HEI-f28a35b5-9
MED-UNK-e6e8ef8a-2
0.745
FRA-FAC-9ed5a63a-2
0.745
ALE-HEI-f28a35b5-9
0.679
FRA-FAC-9ed5a63a-1
0.679
AAR-POS-d2a4d1df-13
0.679
MED-UNK-e6e8ef8a-4
0.556
MED-UNK-e6e8ef8a-5
0.532
MAK-UNK-b2c98f02-9
0.519
JOH-IMS-62aeb97d-5
0.519
MAR-TRE-67513f76-81
0.509
MAK-UNK-ca11b4f7-1
0.491
ALE-HEI-f28a35b5-14
0.467
MAR-TRE-3e4e6814-49
0.466
SAD-SAT-cefd50cc-6
0.461
SAD-SAT-24589cd1-4
0.452
MAR-TRE-74c6519b-91
0.451
MAR-TRE-74c6519b-54
0.444
MAR-TRE-b77b7921-53
0.440
KEI-TRE-d5e2018a-77
0.440
DAR-DIA-842b4336-11
0.439
MED-UNK-e6e8ef8a-6
0.439
MAK-UNK-c749d764-13
0.437
SAN-PRS-52b81272-2
0.435
MAK-UNK-b2c98f02-8
0.430
MAR-TRE-3e4e6814-47
0.429
THO-SYG-f9b2970d-2
0.429
MAR-TRE-b77b7921-97
0.427
MAR-TRE-7f7bb9f0-74
0.426
MAR-TRE-3e4e6814-67
0.425
MAR-TRE-3e4e6814-62
0.425
MAK-UNK-c749d764-17
0.424
MAR-TRE-7f7bb9f0-90
0.423
MAK-UNK-a7b37c5e-4
0.422
MAK-UNK-ca11b4f7-3
0.421
MAR-TRE-7f7bb9f0-56
0.420
MAR-TRE-b77b7921-74
0.419
DAR-DIA-842b4336-12
0.418
ALE-HEI-f28a35b5-5
0.418
THO-SYG-f9b2970d-1
0.418
AUS-ARG-7cfdce8f-11
0.415
MAK-UNK-a7b37c5e-5
0.415
MAR-TRE-d0525fbf-91
0.414
MAR-TRE-7f7bb9f0-72
0.412
DAR-DIA-842b4336-16
0.412
NAU-LAT-64f4b287-10
0.411
ALE-HEI-f28a35b5-8
0.409
DAR-DIA-842b4336-10
0.409
CHR-SOS-f7373dd1-4
0.408
MAR-TRE-67513f76-73
0.408
MAR-TRE-b77b7921-80
0.408
MAR-TRE-b77b7921-71
0.408
MAR-TRE-3e4e6814-59
0.408
MAR-TRE-7f7bb9f0-49
0.406
CHR-SOS-f7373dd1-5
0.406
MAK-UNK-c749d764-27
0.406
MAR-TRE-9c797165-94
0.405
MAR-TRE-7f7bb9f0-82
0.405
MAK-UNK-a7b37c5e-1
0.403
DAR-DIA-23aa0b97-16
0.403
JOH-IMS-62aeb97d-1
0.403
CHR-SOS-70e4c98a-8
0.403
MAR-TRE-7f7bb9f0-53
0.402
THO-SYG-f9b2970d-5
0.402
MAR-TRE-2fd8122f-27
0.400
MAR-TRE-2fd8122f-81
0.400
MAR-TRE-9c797165-80
0.400
MAR-TRE-67513f76-93
0.400
MAR-TRE-04c86cea-40
0.400
THO-SYG-f9b2970d-6
0.400
CHR-SOS-f7373dd1-1
0.397
MAR-TRE-9c797165-52
0.397
MAK-UNK-c749d764-14
0.397
DAR-DIA-842b4336-13
0.397
EDG-MED-0da5ad92-2
0.397
FRA-FAC-9ed5a63a-3
0.397
MED-UNK-e6e8ef8a-1
0.397
MED-UNK-e6e8ef8a-7
0.397
ALE-HEI-f28a35b5-15
0.397
MAK-UNK-ca11b4f7-2
0.397
SAD-SAT-cefd50cc-7
0.395
BEN-DND-362d364a-11
0.395
MAR-TRE-04c86cea-95
0.395
MAR-TRE-7f7bb9f0-97
0.395
CHR-SOS-f7373dd1-2
0.394
PET-SGC-1fc12be1-1
0.394
CHR-SOS-70e4c98a-6
0.394
MAR-TRE-9c797165-22
0.393
MAR-TRE-9c797165-38
0.392
MAK-UNK-a7b37c5e-2
0.391
MAR-TRE-2fd8122f-72
0.390
MAR-TRE-9c797165-48
0.390
MAR-TRE-7f7bb9f0-68
0.390
CHR-SOS-59746812-2
0.389
MAR-TRE-74c6519b-47
0.389
MAR-TRE-7f7bb9f0-46
0.389
JOR-UNI-2fc98d0b-14
0.388
MAR-TRE-4b834d9a-31
0.387
MAK-UNK-c749d764-23
0.387
MAK-UNK-b2c98f02-7
0.384
CHR-SOS-59746812-6
0.384