Molecular Properties | |
SMILES: | C=Cc1ncc(C)c(CCNC(=O)CN2CCNCC2)c1NC(=O)N(CC1CCOCC1)c1cc(C)ccn1 |
MW: | 535.693 |
Fraction sp3: | 0.52 |
HBA: | 7 |
HBD: | 3 |
Rotatable Bonds: | 10 |
TPSA: | 111.72 |
cLogP: | 2.76544 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
AGN-NEW-051944a9-2
0.737
AGN-NEW-051944a9-1
0.716
AGN-NEW-9d245c51-5
0.588
AGN-NEW-9d245c51-4
0.552
AGN-NEW-051944a9-4
0.551
AGN-NEW-051944a9-3
0.537
AGN-NEW-9d245c51-1
0.455
AGN-NEW-9d245c51-3
0.455
AGN-NEW-5f02c22c-1
0.412
JOR-UNI-61e7b1d5-13
0.311
JOR-UNI-61e7b1d5-27
0.286
MAK-UNK-be5ffcbc-1
0.286
JOR-UNI-61e7b1d5-4
0.281
JOR-UNI-61e7b1d5-23
0.277
JOR-UNI-61e7b1d5-17
0.273
JOR-UNI-61e7b1d5-6
0.270
JOR-UNI-61e7b1d5-15
0.262
JOR-UNI-61e7b1d5-11
0.260
MAK-UNK-be5ffcbc-7
0.260
JOR-UNI-61e7b1d5-19
0.254
JOR-UNI-61e7b1d5-21
0.250
JOR-UNI-61e7b1d5-12
0.248
JOR-UNI-61e7b1d5-25
0.247
JOR-UNI-2fc98d0b-4
0.244
JOR-UNI-61e7b1d5-29
0.243
MAR-TRE-3e4e6814-25
0.241
MAR-TRE-f5c2d31c-52
0.239
AGN-NEW-c197b967-2
0.237
WIL-LEE-23e8b574-6
0.237
MAK-UNK-8be7dca9-1
0.237
ERI-UCB-8d4e5055-1
0.237
JOR-UNI-61e7b1d5-26
0.236
JOR-UNI-61e7b1d5-31
0.233
JOR-UNI-2fc98d0b-10
0.232
BEN-DND-93268d01-10
0.231
ERI-UCB-8d4e5055-2
0.229
MAT-POS-8695a11f-2
0.229
ERI-UCB-b3e6b0c2-14
0.227
WAR-XCH-bdd24732-13
0.226
MAR-TRE-f5c2d31c-35
0.225
ALP-POS-02c6a514-47
0.224
ALP-POS-b0bc6a46-28
0.224
NIM-UNI-310206f0-40
0.224
MAR-TRE-7f7bb9f0-71
0.224
ALP-POS-b0bc6a46-13
0.222
LON-WEI-120e5cf5-13
0.222
ALP-POS-02c6a514-21
0.222
MAK-UNK-83e0a0b4-1
0.222
AGN-NEW-c197b967-1
0.222
JOR-UNI-61e7b1d5-8
0.221
MAR-TRE-f5c2d31c-18
0.220
JOR-UNI-61e7b1d5-3
0.220
ALP-POS-ced8ea4d-66
0.219
MAK-UNK-748f8b7a-5
0.218
AGN-NEW-817c14da-3
0.218
AGN-NEW-fad6815c-1
0.218
MAR-TRE-67513f76-15
0.218
ERI-UCB-b3e6b0c2-6
0.217
JOR-UNI-61e7b1d5-16
0.217
JOR-UNI-61e7b1d5-22
0.217
MAR-TRE-67513f76-18
0.216
MAK-UNK-83e0a0b4-2
0.216
MAK-UNK-748f8b7a-1
0.216
MAR-TRE-3e4e6814-60
0.215
AGN-NEW-fad6815c-2
0.214
AGN-NEW-817c14da-1
0.214
MAK-UNK-10572812-8
0.213
VLA-UCB-34f3ed0c-7
0.212
BRU-THA-92256091-1
0.212
MAK-UNK-8be7dca9-4
0.211
MAR-TRE-f5c2d31c-96
0.210
MAT-POS-51833a24-5
0.210
ALP-POS-b0bc6a46-16
0.210
ALP-POS-02c6a514-27
0.210
BEN-DND-6de5dfa0-14
0.209
MAR-TRE-2fd8122f-7
0.209
MAK-UNK-be5ffcbc-2
0.209
PET-UNK-158bee2a-7
0.209
MAR-TRE-c8530538-38
0.209
ALP-POS-ced8ea4d-14
0.209
JOR-UNI-2fc98d0b-1
0.209
MAT-POS-51833a24-2
0.208
MAR-TRE-d0525fbf-99
0.208
EDJ-MED-3c65e9ce-4
0.208
ALP-POS-ced8ea4d-45
0.208
CAT-CEN-91a3f3b0-1
0.207
MAR-TRE-c8530538-2
0.207
JOR-UNI-61e7b1d5-10
0.207
ALP-POS-e980f4ea-66
0.206
BRU-THA-92256091-50
0.206
MAT-POS-a3f7f96a-2
0.206
MAR-TRE-f5c2d31c-99
0.206
JOR-UNI-2fc98d0b-6
0.206
SIM-DEM-2843056b-1
0.206
JOR-UNI-2fc98d0b-14
0.206
VLA-UCB-34f3ed0c-13
0.205
EDJ-MED-e69ed63d-14
0.205
MAR-TRE-74c6519b-17
0.205
MAR-TRE-74c6519b-92
0.204
CHE-UNK-35529387-1
0.204