Molecular Properties | |
SMILES: | CN1CCN(C(=O)Cc2c[nH]c3ncc(CNC(=O)NC4CCCCC4)cc23)CC1 |
MW: | 412.538 |
Fraction sp3: | 0.59 |
HBA: | 4 |
HBD: | 3 |
Rotatable Bonds: | 5 |
TPSA: | 93.36 |
cLogP: | 2.0113 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
NIC-UNI-f08e2453-1
0.630
AAR-POS-d2a4d1df-20
0.477
DAR-DIA-03336633-12
0.475
SID-ELM-1f105489-1
0.461
MAK-UNK-10572812-16
0.417
NIC-BIO-25446079-4
0.385
SID-ELM-1f105489-2
0.366
NIC-BIO-25446079-3
0.354
NIC-BIO-25446079-2
0.351
SWA-SYN-6423ea73-10
0.349
SWA-SYN-d2e6fa14-9
0.349
SIM-DEM-2843056b-6
0.343
MAK-UNK-10572812-17
0.342
IND-SYN-6c8299e8-5
0.340
IND-SYN-3aa4e743-1
0.340
DAR-DIA-03336633-6
0.336
SAD-SAT-f25ee457-5
0.333
MAK-UNK-f2409524-15
0.333
AAR-UNI-c25c2f1e-3
0.327
MAK-UNK-de8f6d00-2
0.325
SWA-SYN-d2e6fa14-4
0.321
SWA-SYN-6423ea73-4
0.321
MAR-TRE-3159af1a-90
0.321
NIC-BIO-29f4a211-1
0.320
MAK-UNK-f2409524-14
0.318
MAK-UNK-10572812-15
0.317
MAK-UNK-f2409524-3
0.317
SID-ELM-1f105489-7
0.317
MAK-UNK-de8f6d00-1
0.316
MAK-UNK-10572812-9
0.314
IND-SYN-6c8299e8-4
0.313
MAK-UNK-de8f6d00-7
0.311
CES-WAB-18e74d70-1
0.311
PET-SGC-c429dc17-1
0.311
MAR-TRE-3159af1a-70
0.310
MIC-UNK-a28eba03-2
0.309
MAK-UNK-10572812-12
0.309
MAR-TRE-3159af1a-40
0.308
MAR-TRE-3159af1a-37
0.308
MAK-UNK-de8f6d00-5
0.308
MAK-UNK-de8f6d00-8
0.308
MAK-UNK-de8f6d00-3
0.308
ROM-UNK-ef52a3c9-3
0.306
NIC-BIO-ec630548-4
0.306
MAK-UNK-10572812-13
0.304
SID-ELM-1f105489-6
0.304
SIM-DEM-2843056b-3
0.303
NIC-BIO-ec630548-3
0.303
LON-WEI-af038623-1
0.302
MAK-UNK-10572812-10
0.299
NIC-BIO-29f4a211-2
0.299
NIC-BIO-ec630548-1
0.299
PET-SGC-f913cec9-1
0.298
AAR-POS-d2a4d1df-12
0.298
NIC-BIO-25446079-1
0.297
NIC-BIO-ec630548-2
0.296
MAK-UNK-de8f6d00-6
0.295
MAK-UNK-f2409524-33
0.295
SID-ELM-1f105489-3
0.294
SID-ELM-1f105489-4
0.294
MAK-UNK-10572812-8
0.294
NIC-BIO-174c9b04-3
0.292
PET-SGC-f913cec9-2
0.291
MAK-UNK-10572812-2
0.291
SIM-DEM-2843056b-4
0.291
MAR-TRE-3159af1a-16
0.291
TAM-UNI-c140e31a-8
0.291
MAK-UNK-10572812-1
0.289
NIC-BIO-f814dd3d-1
0.287
SAD-SAT-f25ee457-10
0.287
TAM-UNI-c140e31a-5
0.287
DAR-DIA-03336633-13
0.286
MAK-UNK-10572812-11
0.286
ASH-UNK-40b46b30-18
0.284
MAR-TRE-3159af1a-2
0.284
SAD-SAT-135344c3-7
0.284
NIC-BIO-174c9b04-2
0.284
MAK-UNK-10572812-14
0.281
NIC-BIO-96ee2ca4-1
0.281
ROM-UNK-ef52a3c9-4
0.280
MAK-UNK-10572812-7
0.280
SID-ELM-1f105489-5
0.280
NIC-UNI-0cb6411b-1
0.279
ASH-UNK-40b46b30-14
0.279
JOH-IMS-cc7b4c67-3
0.278
MAK-UNK-f2409524-36
0.276
SID-ELM-1f105489-8
0.275
SID-ELM-1f105489-9
0.275
DAR-DIA-03336633-2
0.274
MAK-UNK-f2409524-32
0.274
MAK-UNK-f2409524-4
0.273
MAK-UNK-f2409524-6
0.272
SIM-DEM-2843056b-5
0.272
ZAC-WAB-d55a3c2e-1
0.272
ZAC-WAB-2baeb60f-1
0.272
TAM-UNI-c140e31a-4
0.271
TRY-UNI-714a760b-11
0.271
ALE-HEI-f28a35b5-7
0.271
NIC-BIO-96ee2ca4-2
0.270
PET-SGC-fc67af9f-1
0.270