Molecular Properties | |
SMILES: | O=C(Cn1cccn1)N1CCN(C(=O)Nc2ccccc2O)CC1 |
MW: | 329.36 |
Fraction sp3: | 0.31 |
HBA: | 5 |
HBD: | 2 |
Rotatable Bonds: | 3 |
TPSA: | 90.7 |
cLogP: | 0.965 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
catechol
AAR-POS-d2a4d1df-4
SWA-SYN-6423ea73-3
1.000
SWA-SYN-d2e6fa14-1
0.613
SWA-SYN-6423ea73-1
0.613
IND-SYN-6c8299e8-7
0.412
AAR-POS-0daf6b7e-38
0.365
SAD-SAT-1b030f84-10
0.351
MAR-TRE-6a44bbf2-15
0.351
AAR-POS-0daf6b7e-6
0.351
IND-SYN-6c8299e8-12
0.341
AHN-SAT-de2502ba-7
0.329
SAD-SAT-f25ee457-1
0.320
SWA-SYN-6423ea73-2
0.316
SWA-SYN-d2e6fa14-2
0.316
MAR-TRE-1c920f6f-3
0.294
SID-ELM-1f105489-9
0.294
RED-RED-10c9212c-8
0.287
SWA-SYN-d2e6fa14-8
0.286
SWA-SYN-6423ea73-8
0.286
MAK-UNK-3f402c2b-19
0.282
ALE-HEI-f28a35b5-17
0.282
SCO-VAN-260d9628-1
0.282
MAK-UNK-5e88aa6a-6
0.277
MAK-UNK-1cb0e944-1
0.277
JUL-TUD-06b2044f-85
0.276
JAR-KUA-672ec752-14
0.274
LON-WEI-4d77710c-45
0.272
MAT-POS-b5746674-36
0.272
LON-WEI-5e7d1b3e-45
0.272
MAR-TRE-6a44bbf2-27
0.271
SAD-SAT-2fd372d1-8
0.263
SID-ELM-1f105489-11
0.259
MAR-TRE-c317dd82-13
0.258
MAT-POS-b5746674-99
0.257
VIK-SYN-bf9c9ac8-2
0.257
MAK-UNK-987948f6-2
0.257
AAR-POS-0daf6b7e-44
0.257
SAD-SAT-2fd372d1-7
0.256
DRA-CSI-47e38074-7
0.256
DRA-CSI-47e38074-15
0.256
RED-SAT-26a928c9-1
0.255
ANU-UNK-2781581f-1
0.255
MAT-POS-ea426761-84
0.255
ALE-HEI-f28a35b5-16
0.253
MAR-TRE-8190bb11-81
0.253
WAR-XCH-b0339bbe-17
0.253
JAR-IMP-ed466bb3-12
0.252
MAT-POS-b5746674-103
0.248
MAR-TRE-a3327163-18
0.245
ANU-UNK-2781581f-2
0.245
SEL-UNI-cd366922-6
0.244
JON-UIO-066ce08b-3
0.244
SAD-SAT-5b1897b2-3
0.244
MAK-UNK-10572812-9
0.241
JAR-IMP-ed466bb3-10
0.240
MAT-POS-b5746674-110
0.240
SID-ELM-1f105489-10
0.239
BEN-DND-6de5dfa0-1
0.239
BEN-DND-09b88bf4-2
0.239
BEN-DND-03406596-7
0.239
SWA-SYN-d2e6fa14-7
0.238
SWA-SYN-6423ea73-7
0.238
RED-RED-10c9212c-41
0.237
MAR-TRE-799db12b-76
0.237
MAR-TRE-c317dd82-7
0.237
VIK-SYN-9a3d118a-1
0.236
IND-SYN-3aa4e743-1
0.236
IND-SYN-6c8299e8-5
0.236
AAR-POS-d2a4d1df-20
0.236
MAR-TRE-f5c2d31c-66
0.235
MAR-TRE-b77b7921-69
0.235
SAD-SAT-65574d3f-1
0.235
AHN-SAT-de2502ba-14
0.235
DRR-IMP-38dce17f-6
0.234
MAK-UNK-3d7e3904-3
0.233
MAK-UNK-3d7e3904-2
0.233
CLI-UNI-032f7715-1
0.233
LON-WEI-120e5cf5-16
0.233
MAK-UNK-704ed37c-12
0.232
SAD-SAT-2fd372d1-2
0.232
ANU-UNK-2781581f-3
0.232
AAR-UNI-c25c2f1e-64
0.232
MAK-UNK-7264f48c-5
0.232
NEH-REV-107bcf72-2
0.232
LUI-IND-a1be81af-2
0.232
SID-ELM-1f105489-17
0.231
MAR-TRE-9c797165-1
0.231
SAD-SAT-5b1897b2-10
0.231
MAR-TRE-3e4e6814-55
0.231
SID-ELM-1f105489-12
0.231
AAR-POS-0daf6b7e-16
0.231
MAK-UNK-de8f6d00-1
0.229
MAK-UNK-009ebe36-8
0.229
MAR-TRE-4b834d9a-32
0.229
MAR-TRE-f5c2d31c-57
0.228
GIA-UNK-7337c2f3-5
0.227
DRR-IMP-db50bf6e-2
0.226
EDJ-MED-3c65e9ce-3
0.226
JAR-IMP-ed466bb3-17
0.225
NIM-UNI-310206f0-24
0.225
KOV-VNK-5e1a909f-43
0.225