Molecular Properties | |
SMILES: | C=Cc1ncc(C)c(CCNC(=O)CN2CCCCC2)c1NC(=O)N(Cc1ncnc(OC)n1)c1cc(C)ccn1 |
MW: | 559.675 |
Fraction sp3: | 0.41 |
HBA: | 9 |
HBD: | 2 |
Rotatable Bonds: | 11 |
TPSA: | 138.36 |
cLogP: | 3.31334 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
AGN-NEW-9d245c51-5
0.862
AGN-NEW-9d245c51-3
0.754
AGN-NEW-9d245c51-1
0.574
AGN-NEW-051944a9-2
0.573
AGN-NEW-9d245c51-2
0.552
AGN-NEW-051944a9-1
0.548
AGN-NEW-051944a9-4
0.434
AGN-NEW-051944a9-3
0.416
AGN-NEW-5f02c22c-1
0.379
BEN-DND-93268d01-11
0.248
AGN-NEW-c197b967-2
0.241
AGN-NEW-817c14da-2
0.237
JOR-UNI-61e7b1d5-31
0.237
AGN-NEW-c197b967-1
0.234
AGN-NEW-817c14da-3
0.230
AGN-NEW-fad6815c-1
0.230
MAR-TRE-f5c2d31c-52
0.226
MAR-TRE-f5c2d31c-35
0.221
JOR-UNI-61e7b1d5-13
0.217
JOR-UNI-2fc98d0b-16
0.217
JOR-UNI-61e7b1d5-11
0.216
JOR-UNI-61e7b1d5-15
0.216
MAR-TRE-3e4e6814-25
0.212
JOR-UNI-61e7b1d5-17
0.210
MAR-TRE-4b834d9a-68
0.209
MAR-TRE-a9136c7b-69
0.209
JOR-UNI-61e7b1d5-30
0.208
MAR-TRE-f5c2d31c-18
0.208
MAR-TRE-3e4e6814-2
0.208
JOR-UNI-61e7b1d5-4
0.208
MAR-TRE-04c86cea-34
0.207
MAR-TRE-3e4e6814-21
0.207
JOR-UNI-61e7b1d5-29
0.206
JOR-UNI-2fc98d0b-17
0.205
MAR-TRE-d0525fbf-99
0.205
JOR-UNI-61e7b1d5-23
0.205
JOR-UNI-61e7b1d5-27
0.205
AGN-NEW-fad6815c-2
0.204
AGN-NEW-817c14da-1
0.204
MAR-TRE-7f7bb9f0-3
0.203
DAR-DIA-03336633-6
0.203
MAK-UNK-be5ffcbc-7
0.201
LON-WEI-b8d98729-1
0.201
MAR-TRE-b77b7921-48
0.200
MAR-TRE-3e4e6814-72
0.200
MAR-TRE-74c6519b-77
0.200
ALP-POS-182116e9-2
0.200
JOR-UNI-61e7b1d5-19
0.200
DAR-DIA-48c639f7-13
0.199
JOR-UNI-61e7b1d5-6
0.199
MAR-TRE-04c86cea-33
0.199
MAR-TRE-d0525fbf-79
0.199
MAR-TRE-f5c2d31c-96
0.199
MAR-TRE-d0525fbf-2
0.197
MAK-UNK-be5ffcbc-1
0.197
MAR-TRE-c8530538-38
0.197
JOR-UNI-61e7b1d5-21
0.196
MAR-TRE-f5c2d31c-85
0.195
MAR-TRE-74c6519b-45
0.195
MAR-TRE-f5c2d31c-99
0.195
BAR-COM-0f94fc3d-39
0.194
MAR-TRE-04c86cea-58
0.194
CHE-UNK-35529387-1
0.193
MAR-TRE-4b834d9a-23
0.193
MAR-TRE-3e4e6814-18
0.193
MAR-TRE-2fd8122f-30
0.193
MAR-TRE-d0525fbf-6
0.192
MAR-TRE-f5c2d31c-42
0.192
MAR-TRE-c8530538-54
0.192
NIR-THE-b7e8e081-1
0.191
MAR-TRE-d0525fbf-8
0.191
MAR-TRE-b77b7921-61
0.191
BEN-DND-93268d01-9
0.191
BEN-DND-09b88bf4-5
0.191
MAR-TRE-f5c2d31c-70
0.191
MAR-TRE-74c6519b-60
0.191
MAR-TRE-fd17a9b8-49
0.191
MAT-POS-b5746674-54
0.190
MAT-POS-b5746674-58
0.190
MAR-TRE-c8530538-17
0.190
MAR-TRE-c8530538-52
0.190
MAR-TRE-3e4e6814-26
0.190
MAR-TRE-d0525fbf-37
0.190
BEN-DND-93268d01-10
0.189
MAR-TRE-f6f5f473-53
0.189
JOR-UNI-61e7b1d5-10
0.189
MAR-TRE-d0525fbf-71
0.189
ALP-POS-a3de0cb1-4
0.189
JAR-KUA-672ec752-10
0.188
MAR-TRE-7f7bb9f0-71
0.188
MAR-TRE-3e4e6814-60
0.188
MAR-TRE-04c86cea-57
0.188
MAR-TRE-f5c2d31c-83
0.188
MAR-TRE-c8530538-2
0.188
MAR-TRE-04c86cea-70
0.188
KEI-TRE-d5e2018a-64
0.188
MAR-TRE-f6f5f473-34
0.188
MAK-UNK-10572812-8
0.188
MAR-TRE-7f7bb9f0-73
0.188
MAR-TRE-67513f76-18
0.188