Molecular Properties | |
SMILES: | O=C(Cc1c[nH]c2ncccc12)NCC1(C(=O)O)CCCCC1 |
MW: | 315.16 |
Fraction sp3: | 0.47 |
HBA: | 3 |
HBD: | 3 |
Rotatable Bonds: | 5 |
TPSA: | 95.08 |
cLogP: | 2.26 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Source | |
Mcule: | MCULE-1764524302 |
Long aliphatic chain
TRY-UNI-1fd04853-7
0.539
MAR-TRE-3159af1a-76
0.531
TRY-UNI-1fd04853-5
0.512
TRY-UNI-1fd04853-9
0.506
KAL-WAB-eb347ebe-1
0.500
DAR-DIA-23aa0b97-12
0.500
TRY-UNI-1fd04853-8
0.500
MAR-TRE-3159af1a-8
0.500
TRY-UNI-1fd04853-6
0.494
TRY-UNI-1fd04853-11
0.494
MAR-TRE-3159af1a-9
0.487
DAR-DIA-23aa0b97-1
0.476
TRY-UNI-1fd04853-12
0.476
NIC-BIO-25446079-1
0.475
TRY-UNI-1fd04853-10
0.465
NIC-BIO-25446079-3
0.458
MAR-TRE-3159af1a-33
0.446
IND-SYN-6c8299e8-5
0.444
IND-SYN-3aa4e743-1
0.444
MAR-TRE-3159af1a-90
0.443
ANT-DIA-3c79be55-1
0.440
MAR-UCB-195bc32d-13
0.434
MAR-TRE-3159af1a-37
0.427
MAR-TRE-3159af1a-40
0.427
AAR-POS-d2a4d1df-20
0.427
NIC-BIO-25446079-2
0.422
DAR-DIA-23aa0b97-2
0.416
MAK-UNK-b1917cc8-5
0.415
SAD-SAT-f25ee457-5
0.414
SWA-SYN-6423ea73-10
0.413
SWA-SYN-d2e6fa14-9
0.413
NIC-BIO-25446079-4
0.412
NIC-BIO-ec630548-2
0.411
RED-RED-10c9212c-49
0.409
NAU-LAT-81109c57-7
0.408
MAR-TRE-3159af1a-70
0.406
ZAC-WAB-d55a3c2e-1
0.404
ZAC-WAB-2baeb60f-1
0.404
MAR-TRE-3159af1a-66
0.402
PET-SGC-fc67af9f-1
0.400
ANT-DIA-3c79be55-3
0.398
NIC-BIO-29f4a211-1
0.398
NIC-BIO-ec630548-3
0.387
NIC-BIO-29f4a211-2
0.385
NIC-BIO-ec630548-1
0.385
SWA-SYN-6423ea73-4
0.379
SWA-SYN-d2e6fa14-4
0.379
NIC-BIO-ec630548-4
0.376
MAR-TRE-3159af1a-2
0.374
ASH-UNK-40b46b30-18
0.374
NIC-BIO-3276ca7f-4
0.370
MAK-UNK-de8f6d00-6
0.368
MAR-TRE-3159af1a-16
0.366
MAK-UNK-de8f6d00-2
0.365
NIC-BIO-f814dd3d-1
0.364
MAK-UNK-de8f6d00-8
0.359
NIC-BIO-3276ca7f-5
0.358
MAR-TRE-3159af1a-84
0.358
NIC-BIO-96ee2ca4-1
0.357
TAM-UNI-c140e31a-4
0.356
MAK-UNK-de8f6d00-1
0.356
NIC-BIO-3276ca7f-1
0.355
TAM-UNI-c140e31a-8
0.353
TAM-UNI-c140e31a-5
0.350
SAD-SAT-f25ee457-10
0.350
TAM-UNI-c140e31a-17
0.350
TAM-UNI-c140e31a-18
0.350
JON-UNI-57097b3f-2
0.349
MAK-UNK-de8f6d00-7
0.349
MAR-TRE-3159af1a-58
0.349
NIC-BIO-3276ca7f-6
0.347
MAK-UNK-de8f6d00-3
0.346
SAD-SAT-f25ee457-6
0.343
TAM-UNI-c140e31a-9
0.343
NIC-BIO-96ee2ca4-2
0.340
MAK-UNK-10572812-9
0.339
MAK-UNK-10572812-8
0.339
MAR-TRE-3159af1a-72
0.337
MAR-TRE-3159af1a-24
0.337
MAR-TRE-3159af1a-44
0.337
MAR-TRE-3159af1a-21
0.337
ASH-UNK-40b46b30-14
0.336
NIC-BIO-174c9b04-3
0.333
MAK-UNK-de8f6d00-5
0.333
GAB-FRA-261eb2a6-1
0.333
ZAC-WAB-86e8bacf-1
0.333
MAK-UNK-10572812-7
0.333
MAR-UCB-195bc32d-10
0.333
MAR-TRE-3159af1a-1
0.330
MAR-TRE-3159af1a-75
0.330
MAR-TRE-3159af1a-99
0.330
MAK-UNK-10572812-13
0.327
SHR-UNK-cde60afe-1
0.324
MAK-UNK-10572812-6
0.322
MAK-UNK-10572812-1
0.322
MAK-UNK-10572812-12
0.321
MAK-UNK-10572812-11
0.319
BEN-BAS-bb561ced-1
0.316
PET-SGC-1fc12be1-1
0.314
MAK-UNK-10572812-10
0.310