Molecular Properties | |
SMILES: | O=C(NCc1ccc(C#CCCO)cc1)N1CCOCC1 |
MW: | 288.347 |
Fraction sp3: | 0.44 |
HBA: | 3 |
HBD: | 2 |
Rotatable Bonds: | 3 |
TPSA: | 61.8 |
cLogP: | 0.9623 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
triple bond
AAR-POS-d2a4d1df-21
PAT-GYR-359dbb24-2
0.705
PAT-GYR-359dbb24-4
0.683
PAT-GYR-359dbb24-3
0.652
PAT-GYR-de8eec61-4
0.652
AAR-POS-d2a4d1df-21
0.645
PAT-GYR-359dbb24-1
0.645
PAT-GYR-de8eec61-7
0.595
PAT-GYR-de8eec61-1
0.589
PAT-GYR-de8eec61-6
0.584
PAT-GYR-de8eec61-5
0.573
PAT-GYR-de8eec61-2
0.566
PAT-GYR-de8eec61-3
0.564
PET-SGC-cb83a00c-1
0.432
SWA-SYN-d2e6fa14-7
0.405
SWA-SYN-6423ea73-7
0.405
WIL-LEE-1f71e281-1
0.390
TAM-UNI-d1c3dd9f-12
0.376
SCO-VAN-260d9628-4
0.360
JAN-GHE-fd8d85a5-12
0.360
SAD-SAT-f25ee457-4
0.352
TAM-UNI-d1c3dd9f-7
0.351
SAD-SAT-f25ee457-9
0.348
TAM-UNI-d1c3dd9f-1
0.344
DAR-DIA-fb20be43-16
0.344
GIA-UNK-3f36037a-6
0.342
MAK-UNK-10799360-19
0.337
TAM-UNI-d1c3dd9f-21
0.333
SAD-SAT-f25ee457-3
0.327
PET-SGC-276eba5a-1
0.327
DAR-DIA-fb20be43-17
0.326
ANT-DIA-b7f58f21-9
0.326
SAD-SAT-f25ee457-2
0.323
STU-CHA-6cae54d3-1
0.315
SAD-SAT-2fd372d1-2
0.312
MAK-UNK-ec98eaf6-25
0.311
DAR-DIA-caba39e3-12
0.299
PAU-WEI-f734c343-2
0.299
PED-UNI-b79f0f51-2
0.291
DAR-DIA-caba39e3-13
0.290
DAR-DIA-fb20be43-18
0.286
LUI-IND-a1be81af-2
0.286
MAK-UNK-10799360-12
0.284
MAR-TRE-6a44bbf2-67
0.284
MAK-UNK-9955b1f3-1
0.281
DAR-DIA-03336633-10
0.276
PED-UNI-a9f4e7c0-1
0.270
PED-UNI-b79f0f51-1
0.268
WIL-LEE-23e8b574-8
0.267
MAK-UNK-f983951f-21
0.266
MAK-UNK-f983951f-23
0.264
MAT-POS-ea426761-27
0.260
GIA-UNK-3f36037a-2
0.253
MAR-TRE-dab8f6ea-29
0.250
LUI-IND-2c46affe-3
0.250
MAR-TRE-fd17a9b8-62
0.247
MAR-TRE-fd17a9b8-7
0.245
MAR-TRE-8190bb11-7
0.244
NIM-UNI-43fe0159-8
0.244
SAD-SAT-f0a2747f-1
0.242
COM-UCB-8c7d23dc-10
0.237
BAR-COM-0f94fc3d-33
0.235
JAR-KUA-672ec752-1
0.235
MAK-UNK-be3f299e-5
0.234
ROB-UNI-b2e39629-12
0.233
GIA-UNK-30c7cb75-2
0.232
IAN-BAS-647c7407-1
0.229
MAR-TRE-3159af1a-82
0.229
MAR-TRE-c317dd82-81
0.228
MAR-TRE-dab8f6ea-20
0.228
AHN-SAT-de2502ba-12
0.227
SAD-SAT-65574d3f-8
0.227
MAR-TRE-6a44bbf2-20
0.227
PET-SGC-0ecb2cfe-1
0.227
MAR-TRE-3159af1a-88
0.226
WIL-NOV-649f4ed0-2
0.226
NIC-BIO-a68395b7-2
0.225
DUN-NEW-f8ce3686-13
0.224
ARI-TAT-5792557e-4
0.224
MAR-LAB-ca4662a6-5
0.224
MAR-TRE-dab8f6ea-41
0.223
MAR-TRE-c317dd82-7
0.223
MAR-TRE-799db12b-72
0.223
JUL-TUD-06b2044f-151
0.223
MAR-TRE-fd17a9b8-68
0.222
GIA-UNK-d2defdc3-6
0.221
GIA-UNK-eaadd1d4-3
0.221
MAK-UNK-f983951f-6
0.221
MAR-TRE-fd17a9b8-72
0.220
MAR-TRE-3159af1a-71
0.220
MAR-TRE-6a44bbf2-63
0.220
PHI-UNK-c3ab17cb-1
0.220
MAK-UNK-69bf97dd-9
0.219
BAR-COM-4e090d3a-58
0.219
MAR-TRE-c317dd82-13
0.219
NIM-UNI-310206f0-7
0.218
GIA-UNK-3f36037a-1
0.218
MAR-TRE-4b834d9a-92
0.218
MAR-TRE-66ac689e-21
0.217
GIA-UNK-d2defdc3-5
0.217
MAR-TRE-fd17a9b8-97
0.217