Molecular Properties | |
SMILES: | C#Cc1cccc(CN(C(=O)Nc2c(CN3CCOCC3)ccnc2C)c2cc(N(C)C)ccn2)n1 |
MW: | 485.592 |
Fraction sp3: | 0.33 |
HBA: | 7 |
HBD: | 1 |
Rotatable Bonds: | 7 |
TPSA: | 86.72 |
cLogP: | 3.29822 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
triple bond
triple_bond
AGN-NEW-fad6815c-2
0.661
AGN-NEW-817c14da-1
0.661
AGN-NEW-c197b967-1
0.552
AGN-NEW-817c14da-2
0.551
AGN-NEW-fad6815c-1
0.500
AGN-NEW-817c14da-3
0.500
AGN-NEW-817c14da-6
0.392
AGN-NEW-817c14da-4
0.369
AGN-NEW-051944a9-4
0.301
JOR-UNI-61e7b1d5-17
0.277
SAD-SAT-7d5528d9-1
0.276
AGN-NEW-817c14da-5
0.276
JOR-UNI-61e7b1d5-4
0.276
JOR-UNI-61e7b1d5-16
0.275
SAD-SAT-7d5528d9-2
0.274
AGN-NEW-051944a9-2
0.273
MAK-UNK-987948f6-11
0.273
AGN-NEW-9d245c51-5
0.272
SAD-SAT-24589cd1-6
0.271
AGN-NEW-5f02c22c-1
0.267
SAD-SAT-7d5528d9-3
0.264
JOR-UNI-2fc98d0b-6
0.264
JOR-UNI-61e7b1d5-3
0.260
ALP-POS-305f6ec3-58
0.258
JOR-UNI-2fc98d0b-1
0.258
JOR-UNI-61e7b1d5-11
0.255
BAR-COM-0f94fc3d-33
0.252
JOR-UNI-61e7b1d5-10
0.252
AGN-NEW-051944a9-3
0.252
SAD-SAT-7d5528d9-8
0.250
MAK-UNK-be5ffcbc-4
0.248
LON-WEI-adc59df6-25
0.246
SAD-SAT-7d5528d9-16
0.246
ALP-POS-95f71980-19
0.244
JOR-UNI-2fc98d0b-9
0.241
AGN-NEW-9d245c51-4
0.241
SAD-SAT-7d5528d9-9
0.240
MAR-TRE-f5c2d31c-68
0.238
ALP-POS-88a7a97e-47
0.238
AGN-NEW-9d245c51-2
0.237
ALP-POS-780445ae-1
0.234
BAR-COM-4e090d3a-54
0.234
ALP-POS-305f6ec3-26
0.233
ALP-POS-02c6a514-55
0.232
SEA-TRI-67e8f1c7-1
0.232
MAR-TRE-3e4e6814-16
0.229
SAD-SAT-7d5528d9-19
0.229
MAR-TRE-2fd8122f-15
0.228
ALP-POS-0c0a3b93-1
0.228
JOR-UNI-61e7b1d5-31
0.227
JOH-ILL-da934517-3
0.227
ALP-POS-d0876c20-6
0.226
ALP-POS-305f6ec3-11
0.226
MAR-TRE-c8530538-2
0.226
ALP-POS-d0876c20-12
0.225
MAR-TRE-3e4e6814-92
0.225
ALP-POS-bad7201a-1
0.225
JOH-IMS-1436231f-6
0.224
AAR-POS-0daf6b7e-29
0.224
BEN-DND-93268d01-10
0.224
EDJ-MED-49816e9b-2
0.224
JOH-ILL-da934517-1
0.224
ALP-POS-a3de0cb1-11
0.224
KEI-TRE-d5e2018a-13
0.223
ALP-POS-780445ae-2
0.222
MAR-TRE-2fd8122f-35
0.222
JOR-UNI-61e7b1d5-30
0.222
MAK-UNK-849bee6c-15
0.222
JOR-UNI-61e7b1d5-15
0.221
AGN-NEW-9d245c51-1
0.221
KEI-TRE-d5e2018a-22
0.220
ALP-POS-bad7201a-3
0.220
JOH-ILL-da934517-4
0.220
MAR-TRE-2fd8122f-31
0.219
NIM-UNI-7f77122c-3
0.219
JOR-UNI-61e7b1d5-23
0.218
ALP-POS-84f19ead-2
0.217
ALP-POS-305f6ec3-22
0.217
MAR-TRE-b77b7921-73
0.217
MAR-TRE-67513f76-51
0.217
AGN-NEW-051944a9-1
0.216
SAD-SAT-7d5528d9-22
0.216
MAR-TRE-dab8f6ea-45
0.216
MAK-UNK-be5ffcbc-7
0.215
MAR-TRE-2fd8122f-94
0.215
MAR-TRE-fd17a9b8-36
0.215
JOR-UNI-61e7b1d5-13
0.214
MAR-TRE-c317dd82-10
0.214
JOR-UNI-2fc98d0b-15
0.213
JOR-UNI-61e7b1d5-28
0.213
MAK-UNK-849bee6c-6
0.212
MAK-UNK-987948f6-10
0.212
JOR-UNI-61e7b1d5-29
0.211
JOR-UNI-61e7b1d5-6
0.211
JAR-KUA-672ec752-7
0.211
JUL-TUD-06b2044f-147
0.211
JOH-ILL-da934517-2
0.211
ALP-POS-d0876c20-10
0.211
JOR-UNI-2fc98d0b-17
0.211
SAD-SAT-f25ee457-4
0.211