Molecular Properties | |
SMILES: | CC[C@H](C(=O)NC1CCCCC1)N(c1ccc(C)cc1)c1nnn[nH]1 |
MW: | 342.22 |
Fraction sp3: | 0.56 |
HBA: | 5 |
HBD: | 2 |
Rotatable Bonds: | 6 |
TPSA: | 86.8 |
cLogP: | 2.87 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
CLI-TLC-0925f3e9-1
0.453
CLI-TLC-6e8ddb09-1
0.448
DAN-MCD-881986d8-1
0.327
MAR-LAB-ff9967db-38
0.316
MAR-LAB-efb042c5-2
0.312
AAR-POS-fca48359-11
0.309
FAR-UNI-9564ba6c-1
0.309
JAN-GHE-76def03c-1
0.308
BRU-THA-40a53a3c-1
0.296
NAM-UNK-f7c77a48-2
0.294
LON-WEI-adc59df6-8
0.291
JAN-GHE-76def03c-3
0.290
ALE-HEI-f28a35b5-7
0.282
TRY-UNI-714a760b-11
0.282
NIM-NMI-8bb27a2b-15
0.276
MAR-LAB-ff9967db-4
0.267
ERI-UCB-fbdd3ea1-5
0.266
NIM-NMI-8bb27a2b-1
0.266
MAK-UNK-f2409524-20
0.263
WAR-XCH-bdd24732-13
0.262
TRY-UNI-714a760b-7
0.261
MAR-TRE-f6f5f473-63
0.261
LON-WEI-adc59df6-35
0.260
ALE-HEI-f28a35b5-8
0.259
MAR-LAB-ff9967db-27
0.258
AAR-UNI-c25c2f1e-96
0.258
DOU-UNK-b5326f8f-3
0.255
ALP-POS-88a7a97e-28
0.255
AAR-POS-d2a4d1df-12
0.253
MAR-TRE-f6f5f473-76
0.252
JAN-GHE-d851b096-7
0.252
MAK-UNK-f2409524-3
0.250
SAD-SAT-edc8a235-1
0.250
MAR-TRE-f6f5f473-54
0.250
DAN-MCD-7eba3d41-1
0.250
DAR-DIA-03336633-12
0.248
DAR-DIA-03336633-13
0.248
MAR-TRE-b77b7921-93
0.248
MAK-UNK-f2409524-31
0.248
RAL-MED-9a5eb9cb-15
0.245
MAK-UNK-f2409524-2
0.245
MAK-UNK-f2409524-18
0.245
MAR-TRE-74c6519b-48
0.245
MAR-TRE-3159af1a-49
0.245
TRY-UNI-714a760b-16
0.244
SAD-SAT-cefd50cc-4
0.243
MAR-TRE-0fda4e82-2
0.242
MAR-TRE-c8530538-49
0.242
MAR-TRE-14ce9fd6-1
0.242
LON-WEI-adc59df6-14
0.240
NJA-MAN-00c90aa2-41
0.240
LON-WEI-4d77710c-27
0.240
LON-WEI-5e7d1b3e-27
0.240
MAK-UNK-acefcb18-16
0.240
MAK-UNK-f2409524-13
0.239
ZAC-WAB-b0242612-1
0.238
MAK-UNK-acefcb18-22
0.238
SIM-SYN-3099a863-1
0.238
MAR-TRE-87acfbcc-77
0.237
ALP-POS-88a7a97e-45
0.236
ERI-UCB-fbdd3ea1-6
0.236
RED-RED-10c9212c-36
0.235
MAK-UNK-f2409524-28
0.234
MAK-UNK-f2409524-33
0.234
MAR-TRE-0fda4e82-42
0.233
CES-WAB-18e74d70-1
0.232
MAR-TRE-f5c2d31c-93
0.232
PET-SGC-c429dc17-1
0.232
DAR-DIA-03336633-6
0.232
MAT-POS-b5746674-13
0.231
BRU-UNI-248b30bc-7
0.231
MAK-UNK-f2409524-14
0.231
AAR-POS-0daf6b7e-7
0.230
GIA-UNK-3f36037a-1
0.229
MAK-UNK-f2409524-7
0.229
MAK-UNK-f2409524-30
0.228
MAK-UNK-f2409524-19
0.228
MAD-UNK-3bd48932-1
0.227
MAD-UNK-d7ec037c-3
0.227
MAD-UNK-d7ec037c-1
0.227
MAD-UNK-4169353f-1
0.227
MAD-UNK-1cc096ab-1
0.227
MAT-POS-ea426761-47
0.226
MAR-TRE-f6f5f473-28
0.226
MAR-TRE-fd17a9b8-96
0.225
LON-WEI-af038623-1
0.225
MAK-UNK-f2409524-27
0.225
MAK-UNK-f2409524-32
0.225
MED-UNK-e6e8ef8a-1
0.225
MAK-UNK-f2409524-21
0.224
MAR-TRE-f6f5f473-98
0.224
MAK-UNK-f2409524-6
0.222
WAR-XCH-bdd24732-36
0.222
PET-SGC-a9e9d4f4-1
0.221
MAK-UNK-f2409524-15
0.221
MAK-UNK-f2409524-4
0.221
BRU-THA-92256091-24
0.220
ALP-POS-bad7201a-9
0.220
MAR-TRE-b77b7921-35
0.220
WAR-XCH-79d12f6e-4
0.220