Molecular Properties | |
SMILES: | C#Cc1cccc(CN(C(=O)Nc2c(CN3CCOCC3)ccnc2C)c2nccc(C(C)C)n2)n1 |
MW: | 485.592 |
Fraction sp3: | 0.37 |
HBA: | 7 |
HBD: | 1 |
Rotatable Bonds: | 7 |
TPSA: | 96.37 |
cLogP: | 3.75062 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
triple bond
triple_bond
AGN-NEW-fad6815c-2
1.000
AGN-NEW-817c14da-2
0.848
AGN-NEW-fad6815c-1
0.743
AGN-NEW-817c14da-3
0.743
AGN-NEW-c197b967-2
0.661
AGN-NEW-817c14da-6
0.653
AGN-NEW-817c14da-4
0.590
AGN-NEW-c197b967-1
0.565
AGN-NEW-817c14da-5
0.437
MAK-UNK-987948f6-11
0.273
SAD-SAT-7d5528d9-1
0.266
SAD-SAT-7d5528d9-2
0.264
SAD-SAT-24589cd1-6
0.262
JOR-UNI-61e7b1d5-17
0.259
AGN-NEW-051944a9-4
0.258
MAK-UNK-be5ffcbc-4
0.258
JOR-UNI-61e7b1d5-4
0.257
JOR-UNI-61e7b1d5-16
0.256
JOR-UNI-2fc98d0b-6
0.254
AGN-NEW-5f02c22c-1
0.250
JOR-UNI-61e7b1d5-3
0.250
JOR-UNI-2fc98d0b-1
0.248
MAR-TRE-2fd8122f-94
0.244
BAR-COM-0f94fc3d-33
0.242
AGN-NEW-051944a9-2
0.240
MAR-TRE-3e4e6814-16
0.238
JOR-UNI-61e7b1d5-11
0.238
LON-WEI-adc59df6-25
0.237
SAD-SAT-7d5528d9-16
0.236
ALP-POS-95f71980-19
0.236
MAR-TRE-c8530538-2
0.235
SAD-SAT-7d5528d9-3
0.234
ALP-POS-305f6ec3-58
0.234
JOR-UNI-61e7b1d5-10
0.234
BAR-COM-4e090d3a-54
0.234
AGN-NEW-9d245c51-5
0.233
SEA-TRI-67e8f1c7-1
0.232
JOR-UNI-2fc98d0b-9
0.232
SAD-SAT-7d5528d9-8
0.230
ALP-POS-88a7a97e-47
0.229
MAR-TRE-c317dd82-81
0.228
JOH-ILL-da934517-3
0.227
AGN-NEW-051944a9-3
0.226
ALP-POS-780445ae-1
0.226
BEN-DND-93268d01-10
0.224
JOH-ILL-da934517-1
0.224
ALP-POS-02c6a514-55
0.224
UNK-CYC-68f84b31-73
0.224
MAR-TRE-c317dd82-10
0.223
MAR-TRE-2fd8122f-35
0.222
JUL-TUD-06b2044f-147
0.220
SAD-SAT-7d5528d9-9
0.220
MAR-TRE-c317dd82-27
0.220
JOH-ILL-da934517-4
0.220
MAR-TRE-dab8f6ea-36
0.219
MAR-TRE-2fd8122f-31
0.219
ALP-POS-305f6ec3-11
0.219
UNK-CYC-68f84b31-47
0.218
MAR-TRE-dab8f6ea-3
0.218
MAR-TRE-dab8f6ea-45
0.216
ALP-POS-bad7201a-1
0.216
MAR-TRE-3e4e6814-92
0.215
ALP-POS-a3de0cb1-11
0.215
MAT-POS-ea426761-62
0.214
ALP-POS-780445ae-2
0.214
AGN-NEW-9d245c51-2
0.214
JOH-IMS-1436231f-6
0.213
AAR-POS-0daf6b7e-29
0.213
MAK-UNK-849bee6c-6
0.212
MAK-UNK-009ebe36-4
0.212
MED-COV-4280ac29-22
0.212
DRA-CSI-0a78d9ba-13
0.212
NIM-UNI-7f77122c-3
0.211
ALP-POS-305f6ec3-22
0.210
ALP-POS-305f6ec3-26
0.210
JOR-UNI-61e7b1d5-31
0.210
MAR-TRE-2fd8122f-15
0.209
ALP-POS-d0876c20-12
0.209
BAR-COM-4e090d3a-66
0.209
MAR-TRE-67513f76-73
0.208
ALP-POS-a3de0cb1-4
0.208
SAD-SAT-7d5528d9-19
0.208
NIM-UNI-534877e5-3
0.208
MAR-TRE-0fda4e82-37
0.207
SAD-SAT-7d5528d9-22
0.206
SAD-SAT-7d5528d9-14
0.206
MAK-UNK-987948f6-12
0.206
MAK-UNK-be5ffcbc-7
0.206
KEI-TRE-d5e2018a-13
0.205
JOR-UNI-61e7b1d5-30
0.204
JOR-UNI-2fc98d0b-15
0.204
JOR-UNI-61e7b1d5-15
0.204
MAD-FNM-828af174-1
0.204
AGN-NEW-9d245c51-4
0.204
EDJ-MED-49816e9b-2
0.203
MAR-TRE-3159af1a-66
0.203
MAK-UNK-987948f6-10
0.203
STU-CHA-128b80be-1
0.203
JOH-ILL-da934517-2
0.202
KEI-TRE-d5e2018a-22
0.202