Molecular Properties | |
SMILES: | C=Cc1ncc(C)c(CCNC(=O)CN2CCNCC2)c1NC(=O)N(CN1CCOCC1)c1cc(C)ccn1 |
MW: | 536.681 |
Fraction sp3: | 0.5 |
HBA: | 8 |
HBD: | 3 |
Rotatable Bonds: | 10 |
TPSA: | 114.96 |
cLogP: | 1.62854 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
non_ring_CH2O_acetal
acyclic N-C-N
AGN-NEW-051944a9-4
0.757
AGN-NEW-9d245c51-2
0.737
AGN-NEW-051944a9-1
0.729
AGN-NEW-9d245c51-5
0.661
AGN-NEW-9d245c51-4
0.573
AGN-NEW-051944a9-3
0.546
AGN-NEW-9d245c51-1
0.473
AGN-NEW-9d245c51-3
0.473
AGN-NEW-5f02c22c-1
0.450
JOR-UNI-61e7b1d5-4
0.323
MAK-UNK-be5ffcbc-7
0.304
JOR-UNI-61e7b1d5-13
0.296
MAK-UNK-be5ffcbc-1
0.290
JOR-UNI-61e7b1d5-3
0.288
MAR-TRE-3e4e6814-25
0.281
BEN-DND-93268d01-10
0.278
JOR-UNI-2fc98d0b-1
0.277
JOR-UNI-61e7b1d5-17
0.277
AGN-NEW-c197b967-2
0.273
MAR-TRE-67513f76-15
0.264
MAR-TRE-7f7bb9f0-71
0.263
JOR-UNI-61e7b1d5-12
0.261
MAR-TRE-f5c2d31c-52
0.261
AGN-NEW-c197b967-1
0.259
JOR-UNI-2fc98d0b-4
0.258
JOR-UNI-61e7b1d5-11
0.255
JOR-UNI-61e7b1d5-27
0.254
WIL-LEE-23e8b574-6
0.252
JOR-UNI-61e7b1d5-15
0.248
MAR-TRE-3e4e6814-16
0.248
JOR-UNI-61e7b1d5-16
0.246
MAR-LAB-ca4662a6-5
0.246
AGN-NEW-817c14da-3
0.245
AGN-NEW-fad6815c-1
0.245
JOR-UNI-61e7b1d5-23
0.245
MAR-TRE-f5c2d31c-99
0.244
MAR-TRE-f5c2d31c-18
0.241
MAR-TRE-f5c2d31c-96
0.241
AGN-NEW-817c14da-1
0.240
AGN-NEW-fad6815c-2
0.240
JOR-UNI-61e7b1d5-6
0.238
MAR-TRE-f5c2d31c-35
0.237
MAR-TRE-d0525fbf-99
0.237
MAT-POS-b5746674-64
0.237
MAR-TRE-a9136c7b-11
0.237
SAD-SAT-7d5528d9-1
0.237
JOR-UNI-2fc98d0b-6
0.235
SAD-SAT-7d5528d9-2
0.235
MAK-UNK-748f8b7a-5
0.233
SAD-SAT-7d5528d9-8
0.231
JOR-UNI-61e7b1d5-26
0.230
MAK-UNK-748f8b7a-1
0.230
MAR-TRE-c317dd82-81
0.228
MAR-TRE-fd17a9b8-20
0.228
MAR-TRE-67513f76-19
0.228
ALP-POS-780445ae-1
0.227
JOR-UNI-2fc98d0b-10
0.226
JOR-UNI-61e7b1d5-10
0.226
MAR-TRE-c317dd82-7
0.225
BAR-COM-0f94fc3d-33
0.224
JUL-TUD-06b2044f-153
0.224
MAK-UNK-10572812-8
0.224
MAK-UNK-987948f6-11
0.223
MAR-TRE-9c797165-29
0.223
MAR-TRE-f5c2d31c-42
0.223
ROB-UNI-b2e39629-12
0.223
ERI-UCB-b3e6b0c2-14
0.221
MAR-TRE-fd17a9b8-49
0.221
MAR-TRE-f5c2d31c-70
0.221
MAK-UNK-be5ffcbc-2
0.221
LON-WEI-adc59df6-25
0.221
MAR-TRE-f5c2d31c-38
0.221
CAT-CEN-91a3f3b0-1
0.220
MAK-UNK-be5ffcbc-4
0.220
MAR-TRE-c8530538-2
0.218
MAR-TRE-f5c2d31c-63
0.218
SAD-SAT-f0a2747f-5
0.218
SIM-DEM-2843056b-1
0.217
MAR-TRE-f5c2d31c-29
0.217
DAR-DIA-03336633-10
0.217
MAR-TRE-9c797165-3
0.217
MAR-TRE-f5c2d31c-85
0.217
SAD-SAT-7d5528d9-3
0.216
SAD-SAT-f0a2747f-7
0.216
ALP-POS-02c6a514-55
0.216
NIR-THE-b7e8e081-1
0.216
BEN-DND-09b88bf4-4
0.216
BEN-DND-6de5dfa0-4
0.216
JUL-TUD-06b2044f-152
0.216
MAK-UNK-748f8b7a-6
0.216
ERI-UCB-8d4e5055-1
0.216
ERI-UCB-8d4e5055-2
0.216
MAT-POS-8695a11f-2
0.216
MAK-UNK-8be7dca9-1
0.216
JOR-UNI-2fc98d0b-9
0.215
MAR-TRE-c317dd82-10
0.215
VLA-UCB-34f3ed0c-7
0.215
MAR-TRE-fd17a9b8-68
0.214
JOR-UNI-61e7b1d5-14
0.214
MAR-TRE-c317dd82-69
0.214