Molecular Properties | |
SMILES: | C=Cc1ncc(C)c(CCNC(=O)CN2CCNCC2)c1NC(=O)N(C)c1cc(C)ccn1 |
MW: | 451.575 |
Fraction sp3: | 0.42 |
HBA: | 6 |
HBD: | 3 |
Rotatable Bonds: | 8 |
TPSA: | 102.49 |
cLogP: | 1.96864 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
AGN-NEW-051944a9-3
0.730
AGN-NEW-051944a9-2
0.729
AGN-NEW-9d245c51-2
0.716
AGN-NEW-9d245c51-5
0.573
AGN-NEW-9d245c51-4
0.548
AGN-NEW-051944a9-4
0.533
AGN-NEW-9d245c51-3
0.444
AGN-NEW-9d245c51-1
0.433
AGN-NEW-5f02c22c-1
0.366
MAK-UNK-be5ffcbc-1
0.319
MAK-UNK-be5ffcbc-7
0.277
JOR-UNI-61e7b1d5-13
0.271
WIL-LEE-23e8b574-6
0.267
MAK-UNK-748f8b7a-5
0.257
MAR-TRE-3e4e6814-25
0.256
JOR-UNI-61e7b1d5-27
0.256
BEN-DND-93268d01-10
0.248
MAR-TRE-f5c2d31c-52
0.244
JOR-UNI-61e7b1d5-12
0.244
MAK-UNK-748f8b7a-1
0.243
MAK-UNK-10572812-8
0.241
JOR-UNI-2fc98d0b-4
0.240
JOR-UNI-61e7b1d5-17
0.234
MAK-UNK-be5ffcbc-2
0.231
JOR-UNI-61e7b1d5-4
0.231
JOR-UNI-61e7b1d5-26
0.231
MAR-TRE-7f7bb9f0-71
0.227
JOR-UNI-2fc98d0b-10
0.227
NIR-THE-b7e8e081-1
0.226
BEN-DND-09b88bf4-4
0.226
BEN-DND-6de5dfa0-4
0.226
VLA-UCB-34f3ed0c-7
0.224
MAR-TRE-f5c2d31c-18
0.223
JOR-UNI-61e7b1d5-15
0.222
JOR-UNI-61e7b1d5-11
0.222
ERI-UCB-b3e6b0c2-14
0.221
MAR-TRE-c8530538-38
0.221
MAR-TRE-67513f76-15
0.221
MAR-TRE-f5c2d31c-35
0.220
MAR-TRE-67513f76-18
0.220
CAT-CEN-91a3f3b0-1
0.220
MAT-POS-b5746674-64
0.219
AGN-NEW-c197b967-1
0.217
AGN-NEW-c197b967-2
0.216
BEN-DND-93268d01-9
0.216
BEN-DND-09b88bf4-5
0.216
LON-WEI-120e5cf5-13
0.216
BEN-DND-03406596-7
0.216
BEN-DND-09b88bf4-2
0.216
BEN-DND-6de5dfa0-1
0.216
MAR-TRE-74c6519b-92
0.215
MAK-UNK-748f8b7a-6
0.215
MAK-UNK-10572812-14
0.214
AGN-NEW-c7b24fe3-2
0.214
BEN-DND-6de5dfa0-7
0.214
BEN-DND-09b88bf4-6
0.214
MAR-TRE-f5c2d31c-96
0.213
BEN-DND-6de5dfa0-14
0.212
JOR-UNI-61e7b1d5-6
0.212
JOR-UNI-61e7b1d5-29
0.212
ERI-UCB-b3e6b0c2-6
0.211
SID-ELM-433ea7f3-4
0.211
MAR-TRE-3e4e6814-16
0.211
MAR-TRE-d0525fbf-99
0.211
MAR-TRE-3e4e6814-26
0.210
JOR-UNI-61e7b1d5-23
0.210
JOR-UNI-61e7b1d5-31
0.210
BEN-DND-6de5dfa0-15
0.210
BEN-DND-09b88bf4-8
0.210
ERI-UCB-b3e6b0c2-5
0.210
RAL-THA-a9c31980-5
0.210
MAR-TRE-f6f5f473-55
0.209
MAR-TRE-a9136c7b-11
0.209
MAR-TRE-3e4e6814-60
0.209
MAR-TRE-04c86cea-70
0.209
MAR-TRE-c8530538-2
0.209
SAD-SAT-7d5528d9-1
0.208
MAR-TRE-04c86cea-80
0.208
MAR-TRE-f5c2d31c-99
0.208
MAR-TRE-f6f5f473-22
0.207
MAR-TRE-74c6519b-70
0.207
VLA-UCB-34f3ed0c-13
0.207
MAT-POS-8695a11f-2
0.207
ERI-UCB-8d4e5055-1
0.207
ERI-UCB-8d4e5055-2
0.207
MAK-UNK-8be7dca9-1
0.207
EDJ-MED-e69ed63d-14
0.207
MAT-POS-b5746674-85
0.206
MAR-TRE-c317dd82-10
0.206
JAN-GHE-6413aaf8-8
0.206
BEN-DND-93268d01-11
0.205
BAR-COM-0f94fc3d-51
0.205
BEN-DND-6de5dfa0-9
0.205
BAR-COM-0f94fc3d-33
0.205
JOR-UNI-61e7b1d5-3
0.205
MAR-TRE-74c6519b-30
0.205
MAR-TRE-f6f5f473-17
0.205
MAR-TRE-f6f5f473-68
0.205
MAR-TRE-f5c2d31c-42
0.205
MAR-TRE-b77b7921-48
0.204