Molecular Properties | |
SMILES: | C=Cc1ncc(C)c(CCNC(C)=O)c1NC(=O)N(Cc1ncnc(OC)n1)c1cc(C)ccn1 |
MW: | 476.541 |
Fraction sp3: | 0.29 |
HBA: | 8 |
HBD: | 2 |
Rotatable Bonds: | 9 |
TPSA: | 135.12 |
cLogP: | 2.84734 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
AGN-NEW-9d245c51-5
0.754
AGN-NEW-9d245c51-4
0.754
AGN-NEW-9d245c51-1
0.748
AGN-NEW-051944a9-2
0.473
AGN-NEW-9d245c51-2
0.455
AGN-NEW-051944a9-1
0.444
AGN-NEW-5f02c22c-1
0.353
AGN-NEW-051944a9-4
0.331
AGN-NEW-051944a9-3
0.309
MAR-UCB-195bc32d-20
0.231
SIM-SYN-a98e6a07-4
0.221
MAR-UCB-195bc32d-21
0.212
JOH-MSK-35a8745a-1
0.212
ALE-ACE-2610ee4d-1
0.212
CHA-MCP-85291e1d-1
0.211
AGN-NEW-c197b967-2
0.209
JOH-MSK-ec639444-3
0.209
JOR-UNI-61e7b1d5-13
0.207
CHA-MCP-85291e1d-3
0.206
SAN-PRS-3c4a6997-5
0.205
MAR-TRE-c8530538-38
0.203
TAM-UNI-c140e31a-3
0.201
JOR-UNI-61e7b1d5-17
0.200
LON-WEI-b8d98729-1
0.199
ASH-UNK-40b46b30-7
0.199
MAR-TRE-f5c2d31c-52
0.199
JOR-UNI-61e7b1d5-8
0.199
AGN-NEW-fad6815c-1
0.197
AGN-NEW-817c14da-3
0.197
JOR-UNI-61e7b1d5-4
0.197
JOR-UNI-61e7b1d5-15
0.197
BAR-COM-5694a99d-2
0.197
MIC-UNK-ea979c74-4
0.196
MAR-TRE-c8530538-52
0.195
MAR-TRE-c8530538-69
0.195
AGN-NEW-c7b24fe3-2
0.195
JOR-UNI-61e7b1d5-27
0.194
JOR-UNI-61e7b1d5-23
0.194
MAR-TRE-d0525fbf-99
0.194
WIL-UNI-5578df48-37
0.194
AGN-NEW-c197b967-1
0.193
MAR-TRE-4b834d9a-73
0.192
CHA-MCP-85291e1d-7
0.192
BAR-COM-0f94fc3d-39
0.191
JOR-UNI-61e7b1d5-11
0.191
BRU-LEF-e1854a6f-1
0.190
MAK-UNK-10572812-10
0.190
DAR-DIA-caba39e3-11
0.189
LON-WEI-b8d98729-25
0.189
PET-UNK-f4e47ebd-4
0.189
JOR-UNI-61e7b1d5-19
0.189
LON-WEI-d1c9908a-3
0.189
MAR-TRE-3e4e6814-2
0.189
MAR-TRE-f5c2d31c-18
0.188
MAR-TRE-c8530538-54
0.188
RAF-SAT-b3ff87a1-4
0.188
JOR-UNI-61e7b1d5-29
0.188
JOR-UNI-61e7b1d5-6
0.188
ALP-POS-95f71980-41
0.187
CHE-UNK-ae827f53-1
0.187
NAU-LAT-ec9c7557-3
0.187
MAR-TRE-74c6519b-56
0.187
KEI-TRE-d5e2018a-88
0.187
GAB-REV-4a4e2ff3-7
0.186
TAM-UNI-c140e31a-22
0.186
MAR-TRE-4b834d9a-75
0.186
MAT-POS-b5746674-58
0.186
ALP-UNI-fe744232-23
0.186
PET-SGC-1c3a473d-1
0.186
MAR-TRE-f5c2d31c-35
0.186
AGN-NEW-817c14da-6
0.186
NAU-LAT-0543f7f2-3
0.186
NAU-LAT-30527ac5-5
0.186
ALP-POS-02c6a514-41
0.185
ALP-POS-b0bc6a46-25
0.185
NAU-LAT-0543f7f2-1
0.185
GAB-REV-4a4e2ff3-17
0.185
LON-WEI-b8d98729-43
0.185
ALP-POS-02c6a514-37
0.185
ALP-POS-b0bc6a46-22
0.185
LON-WEI-b8d98729-26
0.185
MAT-POS-c0143b99-1
0.185
SIM-DEM-5935bd74-4
0.185
AGN-NEW-cce853d0-3
0.185
JOR-UNI-61e7b1d5-21
0.184
MAK-UNK-f203cb68-11
0.184
JOH-MSK-a63bdd1d-5
0.184
MAR-TRE-8190bb11-95
0.184
RAL-MED-9a5eb9cb-7
0.184
DUN-NEW-f8ce3686-8
0.184
KEI-TRE-d5e2018a-64
0.184
KEI-TRE-d5e2018a-31
0.184
NIM-UNI-bb9030bf-6
0.183
NJA-MAN-b8640440-24
0.183
MAR-TRE-7f7bb9f0-6
0.183
RAL-MED-9a5eb9cb-14
0.183
ROB-UNI-b2e39629-10
0.183
ANT-DIA-b7f58f21-4
0.183
MAR-TRE-3724962b-19
0.182
ALP-POS-ced8ea4d-48
0.182