Molecular Properties | |
SMILES: | CCOc1cccc(C2c3ccccc3C(C3CC3)N(C(C)=O)C2Cc2c[nH]c3ncccc23)c1 |
MW: | 465.597 |
Fraction sp3: | 0.33 |
HBA: | 3 |
HBD: | 1 |
Rotatable Bonds: | 6 |
TPSA: | 58.22 |
cLogP: | 6.018 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✔️ |
DOU-UNK-b5326f8f-15
0.642
NIC-BIO-25446079-3
0.349
MAR-TRE-3159af1a-84
0.348
NIC-BIO-25446079-1
0.346
MAR-TRE-3159af1a-37
0.342
NIC-BIO-25446079-4
0.339
MAR-TRE-3159af1a-33
0.339
NIC-BIO-25446079-2
0.333
MAR-TRE-3159af1a-21
0.331
MAR-TRE-3159af1a-24
0.331
MAR-TRE-3159af1a-9
0.327
MAR-TRE-3159af1a-99
0.325
MAR-TRE-3159af1a-1
0.325
AAR-POS-d2a4d1df-20
0.324
SWA-SYN-6423ea73-10
0.322
SWA-SYN-d2e6fa14-9
0.322
NIC-BIO-ec630548-1
0.322
MAR-TRE-3159af1a-44
0.320
SAD-SAT-f25ee457-10
0.320
MAR-TRE-3159af1a-40
0.319
NIC-BIO-29f4a211-1
0.319
SAD-SAT-f25ee457-5
0.319
NIC-BIO-3276ca7f-6
0.317
TRY-UNI-1fd04853-6
0.316
RED-RED-10c9212c-49
0.316
MAR-TRE-3159af1a-75
0.315
TAM-UNI-c140e31a-4
0.315
NIC-BIO-96ee2ca4-1
0.314
NIC-BIO-ec630548-3
0.314
TRY-UNI-1fd04853-5
0.312
MAR-TRE-3159af1a-16
0.312
IND-SYN-6c8299e8-5
0.312
IND-SYN-3aa4e743-1
0.312
MAR-TRE-3159af1a-8
0.312
NIC-BIO-29f4a211-2
0.310
NIC-BIO-3276ca7f-4
0.310
TAM-UNI-c140e31a-18
0.310
NIC-BIO-f814dd3d-1
0.309
NIC-BIO-ec630548-2
0.308
MAR-TRE-3159af1a-2
0.306
NIC-BIO-ec630548-4
0.305
SAD-SAT-f25ee457-6
0.305
MAR-TRE-3159af1a-41
0.304
DAR-DIA-23aa0b97-1
0.304
TRY-UNI-1fd04853-8
0.304
DAR-DIA-23aa0b97-12
0.304
MAR-UCB-195bc32d-10
0.303
MAR-TRE-3159af1a-66
0.303
TRY-UNI-1fd04853-11
0.301
ANT-DIA-3c79be55-1
0.301
ASH-UNK-40b46b30-14
0.300
MAK-UNK-10572812-1
0.299
TAM-UNI-c140e31a-17
0.299
TRY-UNI-1fd04853-10
0.299
MAR-TRE-3159af1a-70
0.298
TAM-UNI-c140e31a-5
0.298
TRY-UNI-1fd04853-9
0.298
MAR-TRE-3159af1a-93
0.298
MAR-UCB-195bc32d-13
0.298
SWA-SYN-6423ea73-4
0.298
SWA-SYN-d2e6fa14-4
0.298
MAR-TRE-3159af1a-90
0.297
KAL-WAB-eb347ebe-1
0.296
ZAC-WAB-86e8bacf-1
0.296
ASH-UNK-40b46b30-18
0.296
TAM-UNI-c140e31a-9
0.295
ZAC-WAB-2baeb60f-1
0.295
MAR-TRE-3159af1a-20
0.295
ZAC-WAB-d55a3c2e-1
0.295
MAR-TRE-3159af1a-76
0.293
NIC-BIO-96ee2ca4-2
0.292
NIC-BIO-3276ca7f-5
0.292
TAM-UNI-c140e31a-8
0.291
MAK-UNK-b1917cc8-5
0.291
ANT-DIA-3c79be55-3
0.289
TRY-UNI-1fd04853-7
0.288
NIC-BIO-3276ca7f-1
0.288
DAR-DIA-23aa0b97-2
0.288
BEN-BAS-bb561ced-1
0.285
MAR-TRE-3159af1a-61
0.283
MAK-UNK-de8f6d00-2
0.282
MAR-TRE-3159af1a-81
0.282
TRY-UNI-1fd04853-12
0.282
MAR-TRE-3159af1a-74
0.281
MAK-UNK-10572812-10
0.281
MAK-UNK-de8f6d00-7
0.280
MAR-TRE-3159af1a-32
0.280
RED-RED-10c9212c-43
0.280
MAK-UNK-10572812-12
0.279
JON-UNI-57097b3f-2
0.278
MAK-UNK-10572812-11
0.277
GAB-FRA-261eb2a6-1
0.277
MAK-UNK-de8f6d00-8
0.277
MAK-UNK-de8f6d00-1
0.275
MAK-UNK-10572812-9
0.274
MAK-UNK-10572812-2
0.273
RED-RED-10c9212c-38
0.273
MAK-UNK-10572812-6
0.273
PET-SGC-fc67af9f-1
0.272
NAU-LAT-81109c57-7
0.271