Molecular Properties | |
SMILES: | CCCOc1cc(Cl)cc(C2CC(=O)N(c3cncc4ccccc34)CC2c2c[nH]c(=O)[nH]c2=O)c1 |
MW: | 504.16 |
Fraction sp3: | 0.26 |
HBA: | 5 |
HBD: | 2 |
Rotatable Bonds: | 6 |
TPSA: | 108.15 |
cLogP: | 4.36 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
PET-UNK-c9c1e0d8-3
DAR-DIA-f6ee7aeb-4
0.846
DAR-DIA-f6ee7aeb-3
0.718
DAR-DIA-f6ee7aeb-6
0.689
DAR-DIA-f6ee7aeb-2
0.605
DAR-DIA-d6e5861b-4
0.480
DAR-DIA-d6e5861b-3
0.412
DAR-DIA-d6e5861b-2
0.382
DAR-DIA-6be260fc-2
0.359
ALP-POS-ce760d3f-8
0.359
ALP-UNI-dbb9503d-1
0.358
EDG-MED-5d232de5-8
0.356
EDG-MED-5d232de5-7
0.356
GIA-UNK-80c9bc96-1
0.356
PET-UNK-c9c1e0d8-4
0.356
VLA-UNK-db5e3064-1
0.355
PET-UNK-431b3bfb-1
0.355
PET-UNK-689df078-2
0.355
ALP-UNI-58319883-2
0.355
DAR-DIA-0587064e-2
0.352
DAR-DIA-d6e5861b-8
0.351
BEN-DND-d1eb1f41-7
0.350
MAT-POS-24589f88-14
0.350
PET-UNK-c9c1e0d8-3
0.350
VLA-UCB-1dbca3b4-6
0.347
BEN-DND-d1eb1f41-15
0.347
ALP-UNI-58319883-1
0.346
ALP-POS-e0fe77e5-1
0.345
ALP-UNI-3735e77e-1
0.345
ALP-POS-df536be7-4
0.344
DAR-DIA-6be260fc-4
0.341
DAR-DIA-0f7b7cd9-10
0.339
DAR-DIA-6be260fc-3
0.339
VLA-UNK-5d8210f0-1
0.338
PET-UNK-7b413b46-6
0.336
PET-UNK-7b413b46-2
0.336
JUL-TUD-06b2044f-112
0.336
ALP-UNI-dbb9503d-2
0.336
MAT-POS-50a80394-5
0.336
ALP-POS-ecbed2ba-21
0.333
VLA-UNK-61877630-7
0.333
DAR-DIA-0f7b7cd9-7
0.333
EDJ-MED-28b38b9b-3
0.333
ALP-POS-ecbed2ba-10
0.333
DAR-DIA-0f7b7cd9-5
0.333
PET-UNK-7a31b064-2
0.333
VLA-UNK-e334495f-1
0.333
MIC-UNK-9582b2c5-1
0.331
JAG-UCB-f37eaa14-6
0.331
PET-UNK-7b413b46-8
0.331
PET-UNK-7b413b46-4
0.331
ALP-POS-c3a90b22-6
0.328
ALP-POS-ecbed2ba-18
0.328
EDJ-MED-8bb691af-4
0.328
LUO-POS-868e8996-12
0.328
LUO-POS-868e8996-11
0.328
MAT-POS-c7726e07-5
0.328
MAT-POS-c7726e07-6
0.328
BEN-DND-d1eb1f41-8
0.328
PET-UNK-7b413b46-7
0.328
PET-UNK-7b413b46-3
0.328
MAT-POS-50a80394-6
0.326
VLA-UNK-5d8210f0-2
0.326
EDJ-MED-28b38b9b-2
0.326
MAT-POS-50a80394-4
0.326
JAG-UCB-f37eaa14-9
0.326
MIC-UNK-d854bf4c-3
0.326
VLA-UNK-db5e3064-2
0.325
DAR-DIA-d6e5861b-1
0.324
ALP-POS-133e7cd9-1
0.324
MIC-UNK-d854bf4c-7
0.323
MAT-POS-8695a11f-3
0.322
MAT-POS-d8472c4f-1
0.322
MAT-POS-8695a11f-1
0.322
PET-UNK-7be94445-1
0.322
MIK-ENA-be04d1d4-1
0.322
MIK-ENA-e143773d-1
0.322
MIK-ENA-edcfce18-1
0.322
MIK-ENA-0547b12c-1
0.322
MAT-POS-50a80394-2
0.322
EDJ-MED-0d144977-1
0.321
ALP-POS-ecbed2ba-9
0.321
ALP-POS-ecbed2ba-19
0.321
JAG-UCB-f37eaa14-5
0.321
EDJ-MED-40e596c8-1
0.321
PET-UNK-689df078-3
0.320
MAT-POS-e75f6e44-16
0.319
MAT-POS-b3212acf-2
0.319
MIC-UNK-257d841f-1
0.319
MAT-POS-be048f2c-8
0.319
EDJ-MED-0d144977-4
0.319
EDJ-MED-cc48ee33-5
0.319
VLA-UNK-f2612802-3
0.319
EDJ-MED-6b23330e-4
0.319
EDJ-MED-40e596c8-2
0.319
EDJ-MED-7587a9ee-3
0.318
MAT-POS-983b399a-1
0.318
ALP-POS-477dc5b7-4
0.318
DAR-DIA-0f7b7cd9-9
0.318
EDJ-MED-159244ea-1
0.318
DAR-DIA-5d6f1b43-12
0.317