Molecular Properties | |
SMILES: | CC(=O)NCCn1cc(CC(=O)Nc2c[nH]c3ncccc23)c2ccccc21 |
MW: | 375.432 |
Fraction sp3: | 0.19 |
HBA: | 4 |
HBD: | 3 |
Rotatable Bonds: | 6 |
TPSA: | 91.81 |
cLogP: | 2.8349 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✔️ |
DUN-NEW-f8ce3686-6
0.621
DUN-NEW-f8ce3686-9
0.611
BAR-COM-0f94fc3d-57
0.463
SID-ELM-1f105489-9
0.389
DUN-NEW-f8ce3686-8
0.377
TAM-UNI-c140e31a-19
0.372
ANT-DIA-3c79be55-1
0.333
DAR-DIA-23aa0b97-10
0.333
KEI-TRE-d5e2018a-68
0.327
DAR-DIA-23aa0b97-11
0.324
MAR-TRE-3159af1a-33
0.324
NIC-BIO-25446079-3
0.320
NAU-LAT-81109c57-7
0.319
DUN-NEW-f8ce3686-13
0.315
MAR-TRE-3159af1a-46
0.313
RED-RED-10c9212c-49
0.311
TRY-UNI-1fd04853-11
0.308
AAR-POS-d2a4d1df-20
0.307
MAR-TRE-3159af1a-8
0.307
ANT-DIA-3c79be55-3
0.306
SHR-UNK-cde60afe-1
0.306
NIC-BIO-3276ca7f-4
0.306
MAR-UCB-195bc32d-13
0.305
MAK-UNK-10572812-12
0.304
NIC-BIO-25446079-1
0.304
KAL-WAB-eb347ebe-1
0.303
MAK-UNK-10572812-11
0.302
DAR-DIA-23aa0b97-12
0.298
MAR-TRE-3159af1a-18
0.297
MAR-TRE-3159af1a-9
0.297
KEI-TRE-d5e2018a-74
0.295
TRY-UNI-1fd04853-5
0.295
SWA-SYN-d2e6fa14-9
0.295
SWA-SYN-6423ea73-10
0.295
IND-SYN-6c8299e8-5
0.294
IND-SYN-3aa4e743-1
0.294
TRY-UNI-1fd04853-7
0.294
NIC-BIO-3276ca7f-1
0.294
TRY-UNI-1fd04853-10
0.294
TRY-UNI-1fd04853-9
0.292
MAR-TRE-3159af1a-37
0.291
NIC-BIO-29f4a211-1
0.290
MAR-TRE-3159af1a-20
0.289
NIC-BIO-3276ca7f-6
0.289
MAK-UNK-10572812-13
0.289
MAR-TRE-3159af1a-76
0.287
TRY-UNI-1fd04853-12
0.287
MAR-TRE-3159af1a-41
0.287
NIC-BIO-96ee2ca4-1
0.287
NIC-BIO-25446079-4
0.286
TRY-UNI-1fd04853-8
0.286
NIC-BIO-3276ca7f-5
0.286
MAK-UNK-10572812-10
0.285
MAR-TRE-3159af1a-14
0.284
MAR-TRE-3159af1a-58
0.284
SAD-SAT-f25ee457-10
0.282
MAR-TRE-3159af1a-59
0.282
NIC-BIO-29f4a211-2
0.282
NIC-BIO-ec630548-1
0.282
DAR-DIA-23aa0b97-2
0.282
GAB-FRA-261eb2a6-1
0.281
PET-SGC-1c3a473d-1
0.280
MAR-TRE-3159af1a-40
0.279
NIC-BIO-ec630548-2
0.279
MAT-POS-bb423b95-6
0.279
NIC-BIO-25446079-2
0.279
JOH-UNI-6fede743-3
0.279
JIN-POS-6dc588a4-19
0.279
MAK-UNK-de8f6d00-1
0.279
MAR-TRE-3159af1a-47
0.278
MAR-TRE-3159af1a-85
0.278
MAR-TRE-3159af1a-98
0.278
NIC-BIO-ec630548-4
0.277
DAR-DIA-23aa0b97-1
0.275
TRY-UNI-1fd04853-6
0.275
MAR-TRE-3159af1a-84
0.274
NIC-BIO-ec630548-3
0.274
MAR-TRE-3159af1a-69
0.274
MAK-UNK-de8f6d00-7
0.274
MAR-TRE-3159af1a-24
0.273
MAK-UNK-de8f6d00-5
0.272
MAR-TRE-3159af1a-5
0.272
MAK-UNK-b1917cc8-5
0.272
NIC-BIO-f814dd3d-1
0.271
MAR-TRE-3159af1a-70
0.271
MAR-TRE-3159af1a-100
0.271
MAR-TRE-3159af1a-13
0.271
JIN-POS-6dc588a4-5
0.269
PET-SGC-708ec5d8-1
0.269
DOU-UNK-b5326f8f-17
0.269
ASH-UNK-40b46b30-18
0.269
NAU-LAT-0543f7f2-3
0.269
NAU-LAT-30527ac5-5
0.269
MAR-TRE-3159af1a-2
0.269
MAR-TRE-3159af1a-93
0.269
MAR-TRE-3159af1a-94
0.269
NIC-BIO-2722da07-1
0.268
MAR-TRE-3159af1a-19
0.268
MAR-TRE-3159af1a-90
0.268
MAR-TRE-3159af1a-22
0.267