Molecular Properties | |
SMILES: | CC(NC(=O)C1CCN(CCc2c[nH]c3ncccc23)CC1)c1ccccc1 |
MW: | 376.23 |
Fraction sp3: | 0.39 |
HBA: | 3 |
HBD: | 2 |
Rotatable Bonds: | 6 |
TPSA: | 61.02 |
cLogP: | 3.69 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Source | |
Mcule: | MCULE-8464310160 |
MAR-TRE-3159af1a-84
0.756
MAR-TRE-3159af1a-99
0.617
MAR-TRE-3159af1a-44
0.588
MAR-TRE-3159af1a-1
0.583
MAR-TRE-3159af1a-75
0.583
MAR-TRE-3159af1a-21
0.571
NIC-BIO-25446079-3
0.417
MAR-TRE-3159af1a-9
0.409
NIC-BIO-25446079-4
0.392
IND-SYN-6c8299e8-5
0.389
IND-SYN-3aa4e743-1
0.389
AAR-POS-d2a4d1df-20
0.389
NIC-BIO-f814dd3d-1
0.389
NIC-BIO-25446079-2
0.385
NIC-BIO-3276ca7f-4
0.382
SAD-SAT-f25ee457-5
0.380
NIC-BIO-25446079-1
0.371
NIC-BIO-29f4a211-2
0.369
NIC-BIO-ec630548-1
0.369
NIC-BIO-29f4a211-1
0.366
MAR-TRE-3159af1a-37
0.365
NIC-BIO-ec630548-2
0.365
MAR-TRE-3159af1a-40
0.365
MAK-UNK-b1917cc8-5
0.365
MAR-UCB-195bc32d-13
0.363
NIC-BIO-ec630548-4
0.362
MAR-TRE-3159af1a-8
0.361
ZAC-WAB-86e8bacf-1
0.360
NIC-BIO-ec630548-3
0.358
MAR-TRE-3159af1a-66
0.358
MAR-TRE-3159af1a-90
0.352
MAR-TRE-3159af1a-70
0.351
MAR-TRE-3159af1a-76
0.350
MAK-UNK-de8f6d00-8
0.348
DOU-UNK-b5326f8f-15
0.347
KAL-WAB-eb347ebe-1
0.344
NIC-BIO-3276ca7f-1
0.343
SWA-SYN-d2e6fa14-9
0.343
SWA-SYN-6423ea73-10
0.343
NAU-LAT-81109c57-7
0.342
NIC-BIO-96ee2ca4-2
0.342
MAK-UNK-10572812-8
0.341
SAD-SAT-f25ee457-10
0.339
MAK-UNK-de8f6d00-7
0.339
MAR-TRE-3159af1a-33
0.337
DAR-DIA-23aa0b97-12
0.337
MAR-TRE-3159af1a-41
0.337
RED-RED-10c9212c-49
0.337
MAR-TRE-3159af1a-2
0.336
MAK-UNK-10572812-12
0.336
MAK-UNK-10572812-7
0.336
MAK-UNK-de8f6d00-1
0.333
NIC-BIO-3276ca7f-5
0.333
NIC-BIO-96ee2ca4-1
0.333
ANT-DIA-3c79be55-1
0.333
TRY-UNI-1fd04853-11
0.333
TRY-UNI-1fd04853-7
0.333
SAD-SAT-f25ee457-6
0.333
DOU-UNK-b5326f8f-17
0.331
MAK-UNK-10572812-9
0.331
TRY-UNI-1fd04853-9
0.330
SWA-SYN-6423ea73-4
0.327
SWA-SYN-d2e6fa14-4
0.327
JAG-SYN-9c2cd0bd-9
0.326
MAK-UNK-10572812-6
0.326
NIC-BIO-3276ca7f-6
0.324
ZAC-WAB-2baeb60f-1
0.324
ZAC-WAB-d55a3c2e-1
0.324
DAR-DIA-23aa0b97-1
0.324
TRY-UNI-1fd04853-8
0.324
MAK-UNK-de8f6d00-6
0.322
NIC-BIO-5044b423-1
0.320
TRY-UNI-1fd04853-5
0.320
SAD-SAT-29425be4-28
0.320
MAK-UNK-10572812-13
0.320
MAR-TRE-3159af1a-16
0.319
SID-UNK-90efdc9b-1
0.319
ANT-DIA-3c79be55-3
0.318
MAK-UNK-10572812-2
0.317
MAK-UNK-10572812-1
0.315
MAK-UNK-10572812-10
0.315
NIC-BIO-174c9b04-1
0.314
MAK-UNK-de8f6d00-3
0.314
GAB-FRA-261eb2a6-1
0.314
ASH-UNK-40b46b30-18
0.313
MAR-TRE-3159af1a-20
0.312
TAM-UNI-c140e31a-9
0.311
TRY-UNI-1fd04853-6
0.311
TRY-UNI-1fd04853-12
0.311
MAK-UNK-de8f6d00-2
0.308
SID-ELM-1f105489-9
0.307
PET-SGC-fc67af9f-1
0.306
DAR-DIA-23aa0b97-2
0.306
TRY-UNI-1fd04853-10
0.306
TAM-UNI-c140e31a-5
0.304
NIC-BIO-2722da07-2
0.302
MAK-UNK-10572812-11
0.302
TAM-UNI-c140e31a-4
0.299
MAR-TRE-3159af1a-69
0.297
TAM-UNI-c140e31a-8
0.297