Molecular Properties | |
SMILES: | COc1ccc(-c2nc3ccc(NC(=O)C4CCN(C(=O)c5ccc(C#N)cc5)CC4)cc3o2)cc1 |
MW: | 480.524 |
Fraction sp3: | 0.21 |
HBA: | 6 |
HBD: | 1 |
Rotatable Bonds: | 5 |
TPSA: | 108.46 |
cLogP: | 4.86598 |
Covalent Warhead: | ✔️ |
Covalent Fragment: | ✔️ |
DRA-CSI-7ec17797-13
0.792
DRA-CSI-7ec17797-1
0.785
DRA-CSI-7ec17797-2
0.781
DRA-CSI-7ec17797-12
0.773
DRA-CSI-3ab97369-2
0.649
DRA-CSI-0a78d9ba-1
0.606
DRA-CSI-0a78d9ba-2
0.600
DRA-CSI-7ec17797-19
0.600
DRA-CSI-3ab97369-1
0.600
DRA-CSI-0a78d9ba-3
0.598
DRA-CSI-3ab97369-3
0.593
DRA-CSI-7ec17797-16
0.584
DRA-CSI-0a78d9ba-4
0.583
DRA-CSI-7ec17797-15
0.575
DRA-CSI-7ec17797-17
0.466
DRA-CSI-0a78d9ba-6
0.445
DRA-CSI-3ab97369-6
0.434
DRA-CSI-0a78d9ba-10
0.434
DRA-CSI-0a78d9ba-5
0.433
DRA-CSI-0a78d9ba-11
0.432
DRA-CSI-0a78d9ba-7
0.431
DRA-CSI-0a78d9ba-9
0.430
DRA-CSI-0a78d9ba-12
0.427
DRA-CSI-3ab97369-7
0.426
DRA-CSI-3ab97369-5
0.424
DRA-CSI-3ab97369-4
0.424
DRA-CSI-0a78d9ba-8
0.416
DRA-CSI-3ab97369-9
0.400
DRA-CSI-3ab97369-8
0.395
DRA-CSI-3ab97369-11
0.345
DRA-CSI-3ab97369-10
0.339
DRA-CSI-7ec17797-7
0.336
DRA-CSI-3ab97369-12
0.331
DRA-CSI-7ec17797-6
0.331
LON-WEI-120e5cf5-19
0.294
AAR-POS-fca48359-4
0.293
MAK-UNK-987948f6-3
0.290
DRA-CSI-47e38074-13
0.290
MAR-TRE-a3327163-95
0.284
MAR-TRE-1c920f6f-97
0.284
DRA-CSI-7ec17797-9
0.283
TAT-ENA-80bfd3e5-2
0.283
DRA-CSI-7ec17797-10
0.282
MAR-TRE-14ce9fd6-9
0.279
LON-WEI-120e5cf5-17
0.279
AAR-POS-f650c5f2-4
0.279
AAR-POS-5507155c-2
0.279
LON-WEI-120e5cf5-1
0.279
MAR-TRE-a3327163-100
0.278
MAR-TRE-a3327163-71
0.275
DRA-CSI-7ec17797-3
0.274
LON-WEI-120e5cf5-10
0.274
LON-WEI-120e5cf5-6
0.270
LON-WEI-120e5cf5-2
0.269
GIA-UNK-595fac82-3
0.267
DRA-CSI-13f611db-1
0.267
DRA-CSI-3ab97369-13
0.267
DRA-CSI-0a78d9ba-15
0.265
LON-WEI-120e5cf5-3
0.264
DRA-CSI-0a78d9ba-16
0.261
LON-WEI-1908424e-11
0.258
GIA-UNK-995df016-16
0.255
LON-WEI-120e5cf5-20
0.255
GIA-UNK-5ec6c2b8-1
0.253
RED-RED-10c9212c-1
0.252
MAR-TRE-a3327163-82
0.248
JAG-SYN-9c2cd0bd-4
0.248
BEN-DND-031a96cc-3
0.246
GIA-UNK-995df016-10
0.245
GIA-UNK-595fac82-2
0.245
LON-WEI-120e5cf5-9
0.244
DRA-CSI-47e38074-6
0.243
MAR-TRE-a3327163-42
0.243
LON-WEI-120e5cf5-11
0.243
DRA-CSI-0a78d9ba-13
0.242
LON-WEI-120e5cf5-7
0.242
LON-WEI-120e5cf5-4
0.241
MAK-UNK-c97f7c8f-2
0.241
JAG-SYN-9c2cd0bd-7
0.241
SAD-SAT-f0a2747f-2
0.240
MAR-TRE-6c5ef77a-67
0.239
MAR-TRE-a3327163-88
0.239
TRY-UNI-9f475305-9
0.239
MAR-TRE-a3327163-40
0.238
DAN-MCD-0c04f563-1
0.238
ANT-OPE-7824651a-1
0.237
MAT-POS-ea426761-79
0.236
ASH-SAT-43770c7d-7
0.235
MAR-TRE-0fda4e82-74
0.235
UNK-UNK-2ede4078-100
0.234
KEI-TRE-d5e2018a-73
0.234
LON-WEI-120e5cf5-15
0.234
MAR-TRE-6a44bbf2-86
0.234
JAG-SYN-9c2cd0bd-3
0.234
MAR-TRE-14ce9fd6-28
0.233
BEN-DND-031a96cc-2
0.233
MAR-TRE-a3327163-97
0.233
KEI-TRE-d5e2018a-38
0.232
MAR-TRE-6c5ef77a-16
0.230
JAG-SYN-9c2cd0bd-8
0.229