Molecular Properties | |
SMILES: | C#Cc1ncc(C)c(CCNC(=O)CN2CCNCC2)c1NC(=O)N(C)c1cc(C)ccn1 |
MW: | 449.559 |
Fraction sp3: | 0.42 |
HBA: | 6 |
HBD: | 3 |
Rotatable Bonds: | 7 |
TPSA: | 102.49 |
cLogP: | 1.30694 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
triple bond
triple_bond
AGN-NEW-051944a9-1
0.730
AGN-NEW-051944a9-4
0.710
AGN-NEW-051944a9-2
0.546
AGN-NEW-9d245c51-2
0.537
AGN-NEW-9d245c51-5
0.426
AGN-NEW-9d245c51-4
0.416
AGN-NEW-5f02c22c-1
0.328
MAK-UNK-be5ffcbc-1
0.321
AGN-NEW-9d245c51-3
0.309
AGN-NEW-9d245c51-1
0.302
JOR-UNI-61e7b1d5-13
0.283
MAK-UNK-be5ffcbc-7
0.280
WIL-LEE-23e8b574-6
0.270
JOR-UNI-61e7b1d5-27
0.267
MAK-UNK-748f8b7a-5
0.260
JOR-UNI-61e7b1d5-12
0.256
AGN-NEW-c197b967-1
0.254
JOR-UNI-61e7b1d5-26
0.252
AGN-NEW-c197b967-2
0.252
BEN-DND-93268d01-10
0.250
MAR-TRE-f5c2d31c-52
0.246
BAR-COM-0f94fc3d-33
0.246
MAK-UNK-748f8b7a-1
0.245
MAK-UNK-10572812-8
0.243
JOR-UNI-61e7b1d5-4
0.242
JOR-UNI-2fc98d0b-4
0.242
JOR-UNI-2fc98d0b-10
0.238
JOR-UNI-61e7b1d5-17
0.235
MAK-UNK-be5ffcbc-2
0.233
MAR-TRE-c8530538-38
0.233
AGN-NEW-817c14da-3
0.231
AGN-NEW-fad6815c-1
0.231
JOR-UNI-61e7b1d5-31
0.230
MAR-TRE-3e4e6814-25
0.229
BEN-DND-6de5dfa0-4
0.228
BEN-DND-09b88bf4-4
0.228
MAK-UNK-748f8b7a-6
0.227
AGN-NEW-817c14da-1
0.226
AGN-NEW-fad6815c-2
0.226
VLA-UCB-34f3ed0c-7
0.226
JOR-UNI-61e7b1d5-15
0.224
JOR-UNI-61e7b1d5-11
0.224
JOR-UNI-61e7b1d5-6
0.222
AGN-NEW-817c14da-2
0.222
MAR-TRE-3e4e6814-16
0.222
MAR-TRE-f5c2d31c-35
0.221
CAT-CEN-91a3f3b0-1
0.221
JOR-UNI-61e7b1d5-23
0.221
MAT-POS-b5746674-64
0.220
MAR-TRE-c8530538-2
0.220
BEN-DND-93268d01-11
0.218
BEN-DND-03406596-7
0.217
BEN-DND-09b88bf4-2
0.217
BEN-DND-6de5dfa0-1
0.217
LON-WEI-120e5cf5-13
0.217
BAR-COM-0f94fc3d-51
0.217
KEI-TRE-d5e2018a-13
0.216
JOR-UNI-61e7b1d5-3
0.215
MAR-TRE-f5c2d31c-18
0.215
MAR-TRE-f5c2d31c-96
0.214
BEN-DND-6de5dfa0-14
0.214
JOR-UNI-61e7b1d5-29
0.213
JOR-UNI-61e7b1d5-16
0.212
BEN-DND-6de5dfa0-15
0.212
MAR-TRE-67513f76-18
0.211
ERI-UCB-b3e6b0c2-5
0.211
RAL-THA-a9c31980-5
0.211
SAD-SAT-7d5528d9-1
0.210
MAR-TRE-f5c2d31c-29
0.209
MAR-TRE-f5c2d31c-99
0.209
MAR-TRE-f5c2d31c-85
0.209
VLA-UCB-34f3ed0c-13
0.209
DAR-DIA-03336633-6
0.209
AHN-SAT-de2502ba-9
0.209
JOR-UNI-61e7b1d5-25
0.209
MAT-POS-8695a11f-2
0.208
ERI-UCB-8d4e5055-1
0.208
ERI-UCB-8d4e5055-2
0.208
MAK-UNK-8be7dca9-1
0.208
MAR-TRE-2fd8122f-30
0.208
SAD-SAT-7d5528d9-3
0.208
JOR-UNI-61e7b1d5-8
0.208
MAT-POS-b5746674-85
0.208
ALP-POS-c0c213c9-16
0.208
BEN-DND-09b88bf4-5
0.207
BEN-DND-93268d01-9
0.207
MAK-UNK-10572812-14
0.207
AGN-NEW-c7b24fe3-6
0.207
AHN-SAT-de2502ba-13
0.207
MAR-TRE-6a44bbf2-83
0.207
BEN-DND-6de5dfa0-9
0.207
MAR-TRE-f5c2d31c-42
0.206
JOR-UNI-61e7b1d5-30
0.206
JOH-UNI-abdb2f0c-2
0.206
JOR-UNI-61e7b1d5-19
0.206
ERI-UCB-b3e6b0c2-14
0.206
MAT-POS-b5746674-47
0.206
BEN-DND-6de5dfa0-22
0.205
EDJ-MED-49816e9b-2
0.205
BEN-DND-6de5dfa0-7
0.205