Molecular Properties | |
SMILES: | COc1ccc(-c2nc3ccc(NC(=O)C4CCN(C(=O)c5ccc(CN(C)C)cc5)CC4)cc3o2)cc1 |
MW: | 512.61 |
Fraction sp3: | 0.3 |
HBA: | 6 |
HBD: | 1 |
Rotatable Bonds: | 7 |
TPSA: | 87.91 |
cLogP: | 5.0559 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✔️ |
DRA-CSI-7ec17797-1
0.785
DRA-CSI-7ec17797-2
0.781
DRA-CSI-7ec17797-13
0.773
DRA-CSI-7ec17797-14
0.773
DRA-CSI-3ab97369-2
0.649
DRA-CSI-0a78d9ba-1
0.637
DRA-CSI-0a78d9ba-2
0.631
DRA-CSI-0a78d9ba-4
0.613
DRA-CSI-0a78d9ba-3
0.613
DRA-CSI-7ec17797-19
0.600
DRA-CSI-3ab97369-1
0.600
DRA-CSI-3ab97369-3
0.578
DRA-CSI-7ec17797-15
0.575
DRA-CSI-7ec17797-16
0.570
DRA-CSI-0a78d9ba-6
0.470
DRA-CSI-7ec17797-17
0.466
DRA-CSI-0a78d9ba-10
0.458
DRA-CSI-0a78d9ba-5
0.458
DRA-CSI-0a78d9ba-9
0.454
DRA-CSI-3ab97369-4
0.447
DRA-CSI-0a78d9ba-11
0.444
DRA-CSI-0a78d9ba-7
0.443
DRA-CSI-0a78d9ba-8
0.439
DRA-CSI-0a78d9ba-12
0.439
DRA-CSI-3ab97369-6
0.434
DRA-CSI-3ab97369-7
0.426
DRA-CSI-3ab97369-5
0.413
DRA-CSI-3ab97369-9
0.412
DRA-CSI-3ab97369-8
0.407
DRA-CSI-3ab97369-11
0.368
DRA-CSI-3ab97369-10
0.362
DRA-CSI-3ab97369-12
0.352
AAR-POS-fca48359-4
0.327
DRA-CSI-47e38074-13
0.327
DRA-CSI-7ec17797-7
0.314
DRA-CSI-7ec17797-6
0.309
LON-WEI-120e5cf5-19
0.306
DRA-CSI-7ec17797-10
0.303
DRA-CSI-47e38074-6
0.300
DRA-CSI-7ec17797-3
0.295
DRA-CSI-7ec17797-9
0.294
LON-WEI-120e5cf5-1
0.291
AAR-POS-f650c5f2-4
0.291
AAR-POS-5507155c-2
0.291
LON-WEI-120e5cf5-17
0.291
LON-WEI-120e5cf5-10
0.286
DRA-CSI-0a78d9ba-16
0.280
LON-WEI-120e5cf5-2
0.280
LON-WEI-1908424e-11
0.279
MAK-UNK-c97f7c8f-2
0.275
LON-WEI-120e5cf5-3
0.275
DRA-CSI-0a78d9ba-15
0.274
DRA-CSI-3ab97369-13
0.267
GIA-UNK-995df016-16
0.267
LON-WEI-120e5cf5-20
0.267
DRA-CSI-13f611db-1
0.267
LON-WEI-120e5cf5-6
0.260
SAD-SAT-f0a2747f-2
0.260
LUI-IND-a1be81af-3
0.258
GIA-UNK-995df016-10
0.257
GIA-UNK-595fac82-3
0.255
LON-WEI-120e5cf5-11
0.255
LON-WEI-120e5cf5-9
0.254
GIA-UNK-5ec6c2b8-1
0.253
RED-RED-10c9212c-1
0.252
MAR-TRE-a3327163-95
0.250
RAL-THA-05e671eb-14
0.250
DAV-UNK-07f953a2-2
0.250
DAN-MCD-0c04f563-1
0.248
MAR-TRE-2fd8122f-64
0.246
BEN-DND-031a96cc-1
0.246
BEN-DND-031a96cc-3
0.246
LON-WEI-120e5cf5-15
0.245
MAR-TRE-6a44bbf2-86
0.245
NIM-UNI-534877e5-3
0.245
ASH-SAT-43770c7d-7
0.244
UNK-UNK-2ede4078-100
0.244
MAR-TRE-a3327163-71
0.244
MAR-TRE-a3327163-100
0.243
DRA-CSI-0a78d9ba-13
0.242
LON-WEI-120e5cf5-4
0.241
JAG-SYN-9c2cd0bd-8
0.241
JAG-SYN-9c2cd0bd-7
0.241
LON-WEI-120e5cf5-13
0.239
RAL-MED-9a5eb9cb-8
0.238
SAD-SAT-29425be4-4
0.238
WAR-XCH-bdd24732-3
0.237
ANT-OPE-7824651a-1
0.237
MAR-TRE-fd17a9b8-36
0.236
MAT-POS-ea426761-79
0.236
JAG-SYN-9c2cd0bd-4
0.236
JUL-TUD-06b2044f-58
0.236
MAK-UNK-3d7e3904-3
0.235
GIA-UNK-995df016-15
0.234
SAD-SAT-7d5528d9-7
0.234
GIA-UNK-595fac82-2
0.234
JAG-SYN-9c2cd0bd-3
0.234
BEN-DND-031a96cc-2
0.233
MAK-UNK-a7992eb3-1
0.233
LON-WEI-120e5cf5-7
0.232