Molecular Properties | |
SMILES: | C#Cc1ccnc(CN(C(=O)Nc2c(CN3CCOCC3)ccnc2C)c2nccc(N(C)C)n2)n1 |
MW: | 487.568 |
Fraction sp3: | 0.36 |
HBA: | 9 |
HBD: | 1 |
Rotatable Bonds: | 7 |
TPSA: | 112.5 |
cLogP: | 2.08822 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
triple bond
triple_bond
AGN-NEW-fad6815c-1
0.770
AGN-NEW-817c14da-3
0.770
AGN-NEW-817c14da-1
0.565
AGN-NEW-fad6815c-2
0.565
AGN-NEW-c197b967-2
0.552
AGN-NEW-817c14da-2
0.463
AGN-NEW-817c14da-6
0.320
AGN-NEW-051944a9-4
0.287
SAD-SAT-7d5528d9-1
0.269
AGN-NEW-817c14da-4
0.268
AGN-NEW-9d245c51-5
0.266
AGN-NEW-051944a9-2
0.259
SAD-SAT-7d5528d9-2
0.256
AGN-NEW-051944a9-3
0.254
AGN-NEW-817c14da-5
0.250
JOR-UNI-61e7b1d5-4
0.250
MAR-TRE-dab8f6ea-45
0.248
BEN-DND-93268d01-10
0.248
SAD-SAT-24589cd1-6
0.244
MAK-UNK-987948f6-11
0.244
AGN-NEW-5f02c22c-1
0.243
JOR-UNI-61e7b1d5-17
0.243
MAK-UNK-be5ffcbc-4
0.240
JOR-UNI-61e7b1d5-16
0.238
SAD-SAT-7d5528d9-16
0.237
JOR-UNI-2fc98d0b-6
0.236
SAD-SAT-7d5528d9-3
0.236
ALP-POS-bad7201a-1
0.235
AGN-NEW-9d245c51-4
0.234
BAR-COM-0f94fc3d-33
0.234
JOR-UNI-61e7b1d5-3
0.233
SAD-SAT-7d5528d9-8
0.231
JOR-UNI-2fc98d0b-1
0.230
ALP-POS-780445ae-1
0.227
ALP-POS-a3de0cb1-4
0.226
MAK-UNK-be5ffcbc-7
0.226
MAR-TRE-2fd8122f-94
0.226
MAR-TRE-c317dd82-10
0.224
MAR-TRE-dab8f6ea-37
0.223
AGN-NEW-9d245c51-2
0.222
JOR-UNI-61e7b1d5-11
0.222
SAD-SAT-7d5528d9-9
0.221
LON-WEI-adc59df6-25
0.221
ALP-POS-bad7201a-3
0.220
MAR-TRE-f5c2d31c-68
0.220
ALP-POS-305f6ec3-58
0.219
STU-CHA-128b80be-2
0.219
MAR-TRE-c317dd82-81
0.218
MAR-TRE-c8530538-2
0.218
JOR-UNI-61e7b1d5-10
0.217
AGN-NEW-051944a9-1
0.217
ALP-POS-02c6a514-55
0.216
ALP-POS-a3de0cb1-11
0.216
MAR-TRE-fd17a9b8-36
0.215
DAR-DIA-fb20be43-18
0.215
JOR-UNI-2fc98d0b-9
0.215
MAR-TRE-2fd8122f-35
0.214
ALP-POS-88a7a97e-47
0.213
STU-CHA-128b80be-1
0.212
DRA-CSI-0a78d9ba-13
0.212
MAR-TRE-dab8f6ea-40
0.212
JUL-TUD-06b2044f-147
0.211
SAD-SAT-f25ee457-4
0.211
MAR-TRE-c317dd82-27
0.211
DRA-CSI-0a78d9ba-6
0.210
MAK-UNK-748f8b7a-11
0.210
DRA-CSI-0a78d9ba-9
0.208
MAR-TRE-f5c2d31c-99
0.208
ALP-POS-8ed8d9ec-9
0.207
ALP-POS-bad7201a-10
0.206
SEA-TRI-67e8f1c7-1
0.206
ALP-POS-95f71980-19
0.205
JOH-ILL-da934517-1
0.205
JAN-GHE-fd8d85a5-12
0.205
MAR-TRE-f5c2d31c-42
0.205
JOR-UNI-61e7b1d5-15
0.204
MAR-LAB-ca4662a6-5
0.204
MAR-TRE-4f781e27-67
0.203
SAD-SAT-7d5528d9-7
0.203
MAR-TRE-fd17a9b8-49
0.203
TRY-UNI-9f475305-1
0.203
MAR-TRE-f5c2d31c-70
0.203
AAR-POS-0daf6b7e-29
0.202
JOH-IMS-1436231f-6
0.202
MAR-TRE-dab8f6ea-29
0.202
STU-CHA-6d5cfe2b-1
0.202
MAR-TRE-3e4e6814-16
0.202
MAR-TRE-d0525fbf-99
0.201
DRA-CSI-0a78d9ba-5
0.201
SAM-UNK-2684b532-8
0.200
PET-SGC-276eba5a-1
0.200
MAR-TRE-f5c2d31c-83
0.200
MAR-TRE-3e4e6814-25
0.200
MAR-TRE-dab8f6ea-3
0.200
SAD-SAT-f25ee457-3
0.200
SCO-CSI-e30c12ee-1
0.200
JOH-ILL-da934517-4
0.200
VOL-CHA-cc800c76-1
0.200
MAT-POS-b5746674-64
0.200
ALP-POS-780445ae-2
0.199