Molecular Properties | |
SMILES: | O=C(CCN1CCOCC1)Nc1cccnc1CNC(=O)NC1CC1 |
MW: | 347.419 |
Fraction sp3: | 0.59 |
HBA: | 5 |
HBD: | 3 |
Rotatable Bonds: | 7 |
TPSA: | 95.59 |
cLogP: | 0.704000000000001 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
SIM-DEM-2843056b-3
0.779
SIM-DEM-2843056b-6
0.728
SIM-DEM-1d7050d3-1
0.590
SIM-DEM-2843056b-7
0.580
SIM-DEM-2843056b-5
0.573
SIM-DEM-2843056b-4
0.442
MAR-TRE-c317dd82-23
0.356
MAR-TRE-a9136c7b-11
0.350
SIM-DEM-2843056b-2
0.311
MAR-TRE-04c86cea-68
0.308
MAR-TRE-3e4e6814-25
0.306
MAR-TRE-f6f5f473-35
0.302
MAR-TRE-7f7bb9f0-71
0.295
MAR-TRE-9c797165-64
0.295
BEN-DND-93268d01-10
0.293
BAR-COM-4e090d3a-54
0.292
MAR-TRE-3159af1a-73
0.291
AAR-UNI-c25c2f1e-3
0.290
MAR-TRE-67513f76-19
0.287
MAR-TRE-3159af1a-49
0.286
MAR-TRE-67513f76-15
0.284
MAR-TRE-d0525fbf-26
0.281
DAR-DIA-03336633-6
0.281
MAR-TRE-9c797165-29
0.279
MAR-TRE-67513f76-24
0.277
DAR-DIA-03336633-7
0.270
MAR-TRE-f6f5f473-70
0.268
MAR-TRE-d0525fbf-36
0.267
TAT-ENA-80bfd3e5-19
0.267
MAR-TRE-74c6519b-3
0.266
MAR-TRE-3e4e6814-16
0.266
SAD-SAT-7d5528d9-1
0.264
MAR-TRE-7f7bb9f0-96
0.264
MAR-TRE-7f7bb9f0-55
0.264
MAR-TRE-fd17a9b8-68
0.263
JUL-TUD-06b2044f-157
0.262
JOR-UNI-2fc98d0b-6
0.261
MAR-TRE-f6f5f473-27
0.261
NIC-UNI-f08e2453-2
0.261
MAR-TRE-3e4e6814-81
0.260
MAR-TRE-c317dd82-69
0.260
MED-UNK-e6e8ef8a-8
0.259
SAD-SAT-24589cd1-6
0.259
SCO-CSI-e30c12ee-1
0.258
AAR-POS-d2a4d1df-12
0.258
MAR-TRE-fd17a9b8-7
0.257
MAR-TRE-67513f76-37
0.257
MED-COV-4280ac29-22
0.257
MAR-TRE-74c6519b-75
0.257
MAR-TRE-3e4e6814-41
0.255
MAR-TRE-7f7bb9f0-82
0.255
MAR-TRE-f6f5f473-54
0.254
MAR-TRE-6a44bbf2-67
0.253
SID-ELM-8b394441-2
0.253
SID-ELM-8b394441-4
0.253
MAR-LAB-ca4662a6-5
0.253
NIC-BIO-25446079-3
0.252
MAR-TRE-f6f5f473-89
0.252
DAR-DIA-03336633-5
0.252
MAT-POS-2492181e-11
0.252
LON-WEI-5e7d1b3e-16
0.252
LON-WEI-4d77710c-16
0.252
MAT-POS-b5746674-109
0.252
JOR-UNI-61e7b1d5-16
0.252
DAR-DIA-43a5904b-16
0.252
MAR-TRE-3e4e6814-75
0.250
MAR-TRE-74c6519b-95
0.250
BAR-COM-4e090d3a-45
0.250
DAR-DIA-03336633-10
0.250
GIA-UNK-3f36037a-1
0.250
MAR-TRE-a3327163-98
0.250
MAK-UNK-d1e89583-6
0.250
MAR-TRE-74c6519b-61
0.248
MAR-TRE-fd17a9b8-36
0.248
BAR-COM-0f94fc3d-33
0.248
TRI-UNI-97428359-1
0.248
BEN-DND-6de5dfa0-14
0.248
MAR-TRE-14ce9fd6-1
0.248
MAR-TRE-d3c2bf0e-47
0.247
JOR-UNI-61e7b1d5-17
0.246
JOR-UNI-2fc98d0b-9
0.246
MAK-UNK-f2409524-34
0.246
GIA-UNK-3f36037a-6
0.245
FRA-FAC-9ed5a63a-3
0.245
MAR-TRE-3e4e6814-53
0.243
AAR-UNI-c25c2f1e-38
0.243
DAV-IMP-59dd6621-13
0.242
MAR-TRE-fd17a9b8-20
0.241
DAR-DIA-03336633-2
0.241
DAR-DIA-03336633-13
0.241
MAR-TRE-d0525fbf-78
0.241
MAR-TRE-9c797165-3
0.240
SAD-SAT-f25ee457-3
0.239
PET-SGC-276eba5a-1
0.239
MAR-TRE-04c86cea-6
0.239
MAK-UNK-f2409524-33
0.239
SAD-SAT-7d5528d9-2
0.239
TRI-UNI-97428359-2
0.239
MAK-UNK-f2409524-15
0.239
AAR-UNI-c25c2f1e-36
0.238