Molecular Properties | |
SMILES: | C#Cc1cccc(CN(C(=O)Nc2c(CN3CCCCC3)ccnc2C)c2nccc(C(C)C)n2)n1 |
MW: | 483.62 |
Fraction sp3: | 0.39 |
HBA: | 6 |
HBD: | 1 |
Rotatable Bonds: | 7 |
TPSA: | 87.14 |
cLogP: | 4.90432 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
triple bond
triple_bond
AGN-NEW-817c14da-1
0.848
AGN-NEW-fad6815c-2
0.848
AGN-NEW-817c14da-6
0.673
AGN-NEW-817c14da-3
0.622
AGN-NEW-fad6815c-1
0.622
AGN-NEW-817c14da-4
0.608
AGN-NEW-c197b967-2
0.551
AGN-NEW-c197b967-1
0.463
AGN-NEW-817c14da-5
0.448
JOR-UNI-61e7b1d5-31
0.250
JOR-UNI-61e7b1d5-30
0.246
JOR-UNI-2fc98d0b-17
0.244
JOR-UNI-2fc98d0b-16
0.238
AGN-NEW-9d245c51-4
0.237
UNK-CYC-68f84b31-47
0.232
UNK-CYC-68f84b31-73
0.229
AGN-NEW-051944a9-3
0.222
MAR-TRE-c8530538-95
0.219
JOR-UNI-61e7b1d5-15
0.217
MAR-TRE-04c86cea-34
0.217
AGN-NEW-051944a9-4
0.214
MAK-UNK-e4a48a85-17
0.214
MAR-TRE-67513f76-73
0.214
AGN-NEW-5f02c22c-1
0.213
ALP-POS-a3de0cb1-4
0.213
BEN-DND-93268d01-11
0.211
JOR-UNI-61e7b1d5-11
0.209
JOR-UNI-61e7b1d5-28
0.209
JOR-UNI-61e7b1d5-14
0.209
MAK-UNK-987948f6-11
0.208
MAK-UNK-849bee6c-6
0.208
DRA-CSI-0a78d9ba-13
0.207
JOR-UNI-61e7b1d5-29
0.207
DAR-DIA-48c639f7-13
0.206
RIC-ARG-a8e88843-1
0.206
JOR-UNI-2fc98d0b-5
0.206
JOR-UNI-2fc98d0b-11
0.206
FRA-BIO-8bf1eac9-4
0.206
JOR-UNI-61e7b1d5-23
0.206
MAR-TRE-67513f76-22
0.205
MAR-TRE-b77b7921-73
0.204
MAT-POS-ea426761-78
0.204
MAR-TRE-c8530538-2
0.204
JOR-UNI-61e7b1d5-10
0.204
LON-WEI-b8d98729-26
0.204
LON-WEI-adc59df6-22
0.203
MAR-TRE-c8530538-63
0.203
JOR-UNI-61e7b1d5-17
0.203
AGN-NEW-9d245c51-2
0.203
MAR-TRE-2fd8122f-30
0.202
MAR-TRE-3159af1a-80
0.202
BEN-DND-362d364a-11
0.202
JOR-UNI-2fc98d0b-9
0.201
JOR-UNI-61e7b1d5-13
0.201
JOR-UNI-61e7b1d5-4
0.200
LON-WEI-b8d98729-18
0.200
MAD-FNM-828af174-1
0.200
SAD-SAT-135344c3-9
0.200
JOR-UNI-2fc98d0b-15
0.200
JOR-UNI-61e7b1d5-6
0.199
BAR-COM-4e090d3a-23
0.199
MAR-TRE-3159af1a-84
0.198
EDJ-MED-49816e9b-2
0.198
AGN-NEW-051944a9-2
0.197
JOR-UNI-61e7b1d5-27
0.197
JOR-UNI-61e7b1d5-22
0.197
SEA-TRI-98d2cd42-1
0.197
JOR-UNI-61e7b1d5-16
0.197
BAR-COM-4e090d3a-8
0.197
BEN-DND-362d364a-10
0.197
WAR-XCH-bdd24732-13
0.197
BAR-COM-0f94fc3d-22
0.197
AGN-NEW-051944a9-1
0.196
ALP-POS-88a7a97e-11
0.196
KEI-UNI-85a52787-7
0.196
JOR-UNI-61e7b1d5-21
0.196
MAR-TRE-c8530538-78
0.195
MAR-TRE-9c797165-22
0.195
MAR-TRE-2fd8122f-26
0.195
MAR-TRE-3159af1a-50
0.195
JOR-UNI-61e7b1d5-25
0.194
UNK-CYC-68f84b31-7
0.194
ZAC-WAB-d55a3c2e-1
0.194
JOR-UNI-61e7b1d5-18
0.194
ZAC-WAB-2baeb60f-1
0.194
JOR-UNI-2fc98d0b-6
0.194
JOR-UNI-2fc98d0b-14
0.194
BAR-COM-0f94fc3d-39
0.194
SAD-SAT-7d5528d9-1
0.194
MAR-TRE-3159af1a-92
0.194
ALP-POS-95f71980-19
0.194
KEI-TRE-d5e2018a-25
0.194
KEI-TRE-d5e2018a-45
0.194
MAR-TRE-c8530538-10
0.193
DAR-DIA-2b784ede-53
0.193
AGN-NEW-9d245c51-5
0.193
MAK-UNK-849bee6c-13
0.193
MAR-TRE-4b834d9a-63
0.192
MAR-TRE-c8530538-9
0.192
MAR-TRE-b77b7921-77
0.192