Molecular Properties | |
SMILES: | O=C(NCc1ccc(C#Cc2ccccc2CO)cc1)N1CCOCC1 |
MW: | 350.418 |
Fraction sp3: | 0.29 |
HBA: | 3 |
HBD: | 2 |
Rotatable Bonds: | 3 |
TPSA: | 61.8 |
cLogP: | 2.1205 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
triple bond
MAT-POS-7dfc56d9-1
PAT-GYR-de8eec61-4
0.696
PAT-GYR-de8eec61-1
0.632
PAT-GYR-359dbb24-2
0.623
PAT-GYR-359dbb24-4
0.606
PAT-GYR-359dbb24-5
0.595
PAT-GYR-359dbb24-3
0.581
PAT-GYR-de8eec61-5
0.575
PAT-GYR-359dbb24-1
0.571
AAR-POS-d2a4d1df-21
0.571
PAT-GYR-de8eec61-3
0.566
PAT-GYR-de8eec61-6
0.566
PAT-GYR-de8eec61-2
0.530
GIA-UNK-3f36037a-6
0.392
PET-SGC-cb83a00c-1
0.390
TAM-UNI-d1c3dd9f-21
0.378
WIL-LEE-1f71e281-1
0.371
SWA-SYN-d2e6fa14-7
0.366
SWA-SYN-6423ea73-7
0.366
SAD-SAT-2fd372d1-2
0.362
TAM-UNI-d1c3dd9f-12
0.359
JAN-GHE-fd8d85a5-12
0.358
SCO-VAN-260d9628-4
0.344
SAD-SAT-f25ee457-4
0.337
TAM-UNI-d1c3dd9f-7
0.337
SAD-SAT-f25ee457-9
0.333
DAR-DIA-fb20be43-16
0.330
TAM-UNI-d1c3dd9f-1
0.330
SAD-SAT-f25ee457-3
0.327
MAK-UNK-10799360-19
0.324
SAD-SAT-f25ee457-2
0.323
GIA-UNK-3f36037a-2
0.321
DAR-DIA-03336633-10
0.317
PET-SGC-276eba5a-1
0.314
ANT-DIA-b7f58f21-9
0.312
DAR-DIA-caba39e3-13
0.304
STU-CHA-6cae54d3-1
0.303
DAR-DIA-fb20be43-17
0.301
MAK-UNK-ec98eaf6-25
0.300
PED-UNI-b79f0f51-2
0.293
DAR-DIA-caba39e3-12
0.289
PAU-WEI-f734c343-2
0.289
LUI-IND-a1be81af-2
0.289
DAR-DIA-fb20be43-18
0.276
ARI-TAT-5792557e-4
0.275
MAK-UNK-10799360-12
0.275
PED-UNI-b79f0f51-1
0.271
DUN-NEW-f8ce3686-13
0.267
MAR-TRE-8190bb11-7
0.263
MAK-UNK-9955b1f3-1
0.262
SAD-SAT-65574d3f-8
0.261
AHN-SAT-de2502ba-12
0.261
MAR-TRE-6a44bbf2-20
0.261
WIL-LEE-23e8b574-8
0.258
MAR-TRE-6a44bbf2-34
0.258
GIA-UNK-eaadd1d4-3
0.256
IAN-BAS-647c7407-1
0.254
MAK-UNK-f983951f-21
0.254
MAK-UNK-6ca90168-9
0.253
PED-UNI-a9f4e7c0-1
0.252
MAR-TRE-0fda4e82-37
0.250
ROB-UNI-b2e39629-12
0.250
MAK-UNK-69bf97dd-6
0.248
MAR-TRE-799db12b-64
0.248
MAR-TRE-6a44bbf2-67
0.244
ALP-POS-8ed8d9ec-6
0.243
MAR-TRE-7f7bb9f0-29
0.243
COM-UCB-8c7d23dc-10
0.243
LUI-IND-2c46affe-3
0.242
MAR-TRE-dab8f6ea-29
0.242
MAK-UNK-10dfa458-39
0.242
GIA-UNK-d2defdc3-6
0.242
SCO-CSI-e30c12ee-1
0.241
ALP-POS-bad7201a-6
0.241
MAT-POS-ea426761-27
0.241
MAR-TRE-a78003aa-46
0.240
MAR-TRE-fd17a9b8-7
0.238
MAK-UNK-f983951f-23
0.237
GIA-UNK-d2defdc3-5
0.237
MAR-TRE-0fda4e82-52
0.236
MAR-TRE-4b834d9a-92
0.236
AHN-SAT-de2502ba-7
0.235
MAT-POS-2492181e-11
0.234
LON-WEI-4d77710c-16
0.234
LON-WEI-5e7d1b3e-16
0.234
MAT-POS-b5746674-109
0.234
AAR-POS-0daf6b7e-44
0.232
AAR-UNI-c25c2f1e-51
0.231
ALP-POS-bad7201a-8
0.230
MAR-TRE-c317dd82-7
0.230
JUL-TUD-06b2044f-151
0.229
MAR-TRE-f5c2d31c-66
0.229
AAR-POS-0daf6b7e-28
0.229
SAD-SAT-29425be4-29
0.229
SAD-SAT-135344c3-1
0.229
MAR-TRE-fd17a9b8-62
0.228
PHI-UNK-c3ab17cb-1
0.227
NIM-UNI-7f77122c-2
0.227
MED-COV-4280ac29-22
0.226
ROD-UFR-93b30032-1
0.225
MAR-TRE-c317dd82-13
0.225