Molecular Properties | |
SMILES: | C#Cc1ncc(C)c(CCNC(=O)CN2CCNCC2)c1NC(=O)N(CN1CCOCC1)c1cc(C)ccn1 |
MW: | 534.665 |
Fraction sp3: | 0.5 |
HBA: | 8 |
HBD: | 3 |
Rotatable Bonds: | 9 |
TPSA: | 114.96 |
cLogP: | 0.966840000000003 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
non_ring_CH2O_acetal
triple bond
acyclic N-C-N
triple_bond
AGN-NEW-051944a9-2
0.757
AGN-NEW-051944a9-3
0.710
AGN-NEW-9d245c51-2
0.551
AGN-NEW-051944a9-1
0.533
AGN-NEW-9d245c51-5
0.496
AGN-NEW-9d245c51-4
0.434
AGN-NEW-5f02c22c-1
0.410
JOR-UNI-61e7b1d5-4
0.336
AGN-NEW-9d245c51-1
0.333
AGN-NEW-9d245c51-3
0.331
JOR-UNI-61e7b1d5-13
0.308
MAK-UNK-be5ffcbc-7
0.306
AGN-NEW-c197b967-2
0.301
JOR-UNI-61e7b1d5-3
0.300
MAK-UNK-be5ffcbc-1
0.293
AGN-NEW-c197b967-1
0.287
BEN-DND-93268d01-10
0.281
JOR-UNI-2fc98d0b-1
0.279
JOR-UNI-61e7b1d5-17
0.279
JOR-UNI-61e7b1d5-12
0.273
MAR-TRE-3e4e6814-25
0.265
JOR-UNI-61e7b1d5-27
0.264
BAR-COM-0f94fc3d-33
0.264
AGN-NEW-817c14da-3
0.264
AGN-NEW-fad6815c-1
0.264
MAR-TRE-f5c2d31c-52
0.263
JOR-UNI-2fc98d0b-4
0.260
MAR-TRE-3e4e6814-16
0.260
AGN-NEW-fad6815c-2
0.258
AGN-NEW-817c14da-1
0.258
JOR-UNI-61e7b1d5-11
0.257
JOR-UNI-61e7b1d5-23
0.255
WIL-LEE-23e8b574-6
0.255
JOR-UNI-61e7b1d5-15
0.250
JOR-UNI-61e7b1d5-6
0.248
MAR-TRE-67513f76-15
0.248
JOR-UNI-61e7b1d5-16
0.248
MAR-TRE-f5c2d31c-99
0.246
MAR-TRE-f5c2d31c-96
0.242
JOR-UNI-61e7b1d5-26
0.241
MAR-TRE-f5c2d31c-35
0.239
MAT-POS-b5746674-64
0.239
MAR-TRE-fd17a9b8-20
0.239
SAD-SAT-7d5528d9-1
0.238
MAR-TRE-c8530538-2
0.237
MAR-TRE-7f7bb9f0-71
0.237
MAR-LAB-ca4662a6-5
0.237
SAD-SAT-7d5528d9-3
0.237
MAK-UNK-748f8b7a-5
0.235
MAK-UNK-987948f6-11
0.234
ROB-UNI-b2e39629-12
0.234
MAR-TRE-f5c2d31c-18
0.234
SAD-SAT-7d5528d9-8
0.233
MAK-UNK-748f8b7a-1
0.232
MAR-TRE-d0525fbf-99
0.230
MAR-TRE-c317dd82-81
0.230
MAR-TRE-a9136c7b-11
0.230
JOR-UNI-2fc98d0b-10
0.228
JOR-UNI-2fc98d0b-6
0.228
MAR-TRE-f5c2d31c-29
0.228
AHN-SAT-de2502ba-13
0.228
MAR-TRE-6a44bbf2-83
0.228
JOR-UNI-61e7b1d5-10
0.228
MAR-TRE-f5c2d31c-85
0.227
ALP-POS-c0c213c9-16
0.226
ALP-POS-a3de0cb1-11
0.226
KEI-TRE-d5e2018a-13
0.226
MAK-UNK-10572812-8
0.225
MAR-TRE-9c797165-29
0.225
MAR-TRE-f5c2d31c-42
0.225
MAR-TRE-c8530538-38
0.223
MAK-UNK-be5ffcbc-2
0.223
MAR-TRE-f5c2d31c-70
0.223
MAR-TRE-fd17a9b8-49
0.223
MAR-TRE-f5c2d31c-38
0.222
JOR-UNI-61e7b1d5-22
0.221
MAK-UNK-be5ffcbc-4
0.221
CAT-CEN-91a3f3b0-1
0.221
JOR-UNI-61e7b1d5-31
0.221
MAR-TRE-67513f76-19
0.221
ALP-POS-780445ae-1
0.220
NIM-UNI-310206f0-16
0.220
MAR-TRE-f5c2d31c-63
0.220
AHN-SAT-de2502ba-9
0.220
MAR-TRE-9c797165-3
0.219
SAD-SAT-7d5528d9-2
0.218
BEN-DND-09b88bf4-4
0.218
BEN-DND-6de5dfa0-4
0.218
MAK-UNK-748f8b7a-6
0.217
MAR-TRE-f5c2d31c-74
0.217
JUL-TUD-06b2044f-152
0.217
MAT-POS-8695a11f-2
0.217
ERI-UCB-8d4e5055-1
0.217
MAK-UNK-8be7dca9-1
0.217
ERI-UCB-8d4e5055-2
0.217
MAR-TRE-c317dd82-7
0.217
VLA-UCB-34f3ed0c-7
0.217
JUL-TUD-06b2044f-153
0.216
MAR-TRE-2fd8122f-35
0.216
JOR-UNI-61e7b1d5-14
0.216