Molecular Properties | |
SMILES: | COc1ccc(C(=O)Nc2cncc3ccncc23)cc1C(=O)N1CCC(N(C)C(=O)C(F)(F)F)CC1 |
MW: | 515.18 |
Fraction sp3: | 0.32 |
HBA: | 6 |
HBD: | 1 |
Rotatable Bonds: | 5 |
TPSA: | 104.73 |
cLogP: | 3.52 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Perhalo_ketone
trifluroacetate_amide
PET-UNK-f4e47ebd-29
0.367
PET-UNK-f4e47ebd-20
0.360
PET-UNK-f4e47ebd-25
0.357
MAT-POS-a5ef2d74-1
0.352
PET-UNK-f4e47ebd-5
0.352
EDJ-MED-611d11e7-12
0.352
MAT-POS-ec6d90b7-3
0.352
MAT-POS-a5ef2d74-3
0.347
PET-UNK-f4e47ebd-17
0.347
EDJ-MED-611d11e7-10
0.347
PET-UNK-2c6614b6-8
0.344
PET-UNK-b78139fa-17
0.344
PET-UNK-b566c0b0-6
0.344
PET-UNK-4b4f2bb7-8
0.341
PET-UNK-b78139fa-8
0.339
BEN-DND-4f474d93-2
0.339
ALP-POS-ce760d3f-3
0.339
UNK-UNK-2ede4078-34
0.327
PET-UNK-f4e47ebd-9
0.323
BEN-DND-34fc7f90-3
0.320
EDJ-MED-611d11e7-11
0.320
ALP-UNI-8d415491-4
0.320
PET-UNK-f4e47ebd-13
0.313
VLA-UNK-82501c2c-2
0.307
BEN-DND-34fc7f90-2
0.306
BEN-DND-34fc7f90-6
0.306
MAT-POS-f7918075-5
0.304
PET-UNK-1e13ef09-6
0.299
JUL-TUD-06b2044f-77
0.295
PET-UNK-757f8bc8-4
0.290
PET-UNK-f360ae44-6
0.280
PET-UNK-f360ae44-14
0.280
MAK-UNK-8be7dca9-7
0.279
MIC-UNK-ea4eb352-6
0.278
EDJ-MED-841e0cf0-1
0.278
EDJ-MED-670ad2ee-1
0.278
RAL-THA-05e671eb-23
0.278
PET-UNK-f4e47ebd-28
0.277
PET-UNK-03fd2068-10
0.277
MIC-UNK-ea4eb352-10
0.277
EDJ-MED-841e0cf0-2
0.277
EDJ-MED-670ad2ee-2
0.277
VLA-UNK-a5257d84-1
0.277
PET-UNK-9b23ef84-1
0.276
PET-UNK-b566c0b0-8
0.275
MIC-UNK-cdc2493e-21
0.275
EDJ-MED-923a35c2-5
0.274
EDJ-MED-841e0cf0-3
0.274
EDJ-MED-670ad2ee-3
0.274
MIC-UNK-cdc2493e-17
0.273
RAL-THA-05e671eb-35
0.273
PET-UNK-757f8bc8-3
0.273
ADA-UCB-dc2b944c-2
0.272
VLA-UNK-8e76d113-4
0.272
MIC-UNK-cdc2493e-12
0.271
PET-UNK-f360ae44-8
0.271
PET-UNK-f360ae44-16
0.271
EDJ-MED-611d11e7-9
0.271
MAT-POS-96f51285-3
0.271
PET-UNK-9bf1291a-2
0.271
EDJ-MED-cf877e1d-2
0.270
PET-UNK-88d26eaf-1
0.270
MAT-POS-89e65850-3
0.270
PET-UNK-b38839dc-25
0.270
RAL-THA-05e671eb-6
0.269
RAL-THA-05e671eb-8
0.269
RAL-THA-05e671eb-14
0.269
PET-UNK-f360ae44-4
0.269
PET-UNK-f360ae44-12
0.269
ALP-POS-5290f14d-1
0.269
MIC-UNK-ea4eb352-2
0.269
PET-UNK-9bf1291a-1
0.269
MAT-POS-5c19d660-3
0.268
VLA-UNK-5b0345c3-1
0.268
PET-UNK-9bf1291a-4
0.268
MAT-POS-54c4bf04-2
0.268
PET-UNK-b38839dc-26
0.268
MIC-UNK-cdc2493e-18
0.267
MAT-POS-43fe65f4-1
0.267
RAL-THA-05e671eb-19
0.267
EDJ-MED-e4b030d8-7
0.267
DAR-DIA-6a508060-4
0.267
PET-UNK-f360ae44-2
0.267
PET-UNK-f360ae44-10
0.267
ED_-GRI-5b13fbe2-50
0.267
PET-UNK-f4e47ebd-24
0.267
MIC-UNK-ea4eb352-9
0.267
PET-UNK-b38839dc-17
0.267
ALP-POS-fe871b40-3
0.267
PET-UNK-b38839dc-23
0.266
PET-UNK-4d432d33-3
0.266
PET-UNK-4d432d33-7
0.266
PET-UNK-4d432d33-8
0.266
PET-UNK-b38839dc-22
0.266
PET-UNK-4d432d33-4
0.266
RUB-POS-1325a9ea-10
0.265
PET-UNK-9bf1291a-3
0.265
BEN-DND-a02b439d-12
0.265
JON-UNI-bb9dc649-18
0.265
MIC-UNK-ddc6ad53-1
0.265