Molecular Properties | |
SMILES: | N#Cc1ccccc1C1CN(c2cncc3ccccc23)C(=O)CC1c1cc(Cl)cc(OCCC(F)(F)F)c1 |
MW: | 549.14 |
Fraction sp3: | 0.23 |
HBA: | 4 |
HBD: | 0 |
Rotatable Bonds: | 6 |
TPSA: | 66.22 |
cLogP: | 7.4 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
high halogen content (>3)
PET-UNK-c9c1e0d8-3
DAR-DIA-f6ee7aeb-3
0.845
DAR-DIA-f6ee7aeb-4
0.723
DAR-DIA-f6ee7aeb-5
0.605
DAR-DIA-d6e5861b-1
0.485
DAR-DIA-f6ee7aeb-6
0.463
DAR-DIA-f6ee7aeb-1
0.417
DAR-DIA-d6e5861b-3
0.399
DAR-DIA-0587064e-1
0.382
DAR-DIA-d6e5861b-2
0.380
VLA-UNK-61877630-7
0.360
VLA-UNK-e334495f-1
0.360
BEN-DND-d1eb1f41-15
0.355
ALP-POS-ecbed2ba-17
0.355
EDG-MED-5d232de5-8
0.353
EDG-MED-5d232de5-7
0.353
GIA-UNK-80c9bc96-1
0.353
PET-UNK-c9c1e0d8-4
0.353
VLA-UNK-61877630-9
0.353
VLA-UNK-e334495f-3
0.353
PET-UNK-7b413b46-4
0.350
PET-UNK-7b413b46-8
0.350
DAR-DIA-d6e5861b-9
0.348
DAR-DIA-d6e5861b-5
0.348
ALP-POS-ecbed2ba-9
0.348
ALP-POS-ecbed2ba-16
0.348
PET-UNK-7b413b46-7
0.347
PET-UNK-7b413b46-3
0.347
ALP-POS-ce760d3f-8
0.345
JUL-TUD-06b2044f-112
0.344
MAT-POS-d8472c4f-1
0.342
MAT-POS-8695a11f-1
0.342
MAT-POS-8695a11f-3
0.342
PET-UNK-431b3bfb-1
0.341
ALP-UNI-58319883-2
0.341
ALP-POS-ecbed2ba-21
0.340
VLA-UNK-3bd6fc51-1
0.338
ALP-POS-ecbed2ba-4
0.338
EDJ-MED-8bb691af-6
0.338
EDJ-MED-a12e3a20-1
0.338
MIK-ENA-5d9157e9-1
0.338
MIK-ENA-5d9157e9-2
0.338
DAR-DIA-0f7b7cd9-10
0.336
PET-UNK-c9c1e0d8-3
0.336
ALP-POS-ecbed2ba-18
0.336
VLA-UNK-5d8210f0-1
0.336
ALP-UNI-dbb9503d-1
0.333
BEN-DND-d1eb1f41-9
0.333
VLA-UNK-e334495f-4
0.331
BRU-THA-ae0174a8-1
0.331
EDJ-MED-accc2c4d-1
0.331
ALP-POS-df536be7-4
0.331
PET-UNK-aa57768f-2
0.331
PET-UNK-aa57768f-8
0.331
PET-UNK-689df078-2
0.331
VLA-UNK-db5e3064-1
0.331
DAR-DIA-0f7b7cd9-5
0.331
DAR-DIA-0f7b7cd9-7
0.331
VLA-UNK-e334495f-2
0.329
MAT-POS-50a80394-1
0.329
ALP-POS-bb8a3193-4
0.329
VLA-UNK-61877630-8
0.329
MIK-ENA-99706bb8-1
0.329
MIK-ENA-17e27e9c-1
0.329
MIK-ENA-623fe2a6-1
0.329
MIK-ENA-2c0ad173-1
0.329
ALP-POS-ecbed2ba-19
0.329
EDJ-MED-7e491f08-1
0.329
ALP-POS-c3a90b22-7
0.329
MAT-POS-e75f6e44-2
0.329
MIC-UNK-9582b2c5-1
0.328
ALP-POS-bb8a3193-8
0.326
EDJ-MED-9f4ac58c-2
0.326
VLA-UNK-5d8210f0-4
0.326
EDJ-MED-accc2c4d-3
0.326
EDJ-MED-accc2c4d-4
0.326
JUL-TUD-06b2044f-89
0.326
DAR-DIA-0f7b7cd9-9
0.326
BEN-DND-d1eb1f41-8
0.325
MAT-POS-24589f88-14
0.325
BEN-DND-d1eb1f41-7
0.325
MAT-POS-e75f6e44-15
0.324
ALP-POS-ecbed2ba-8
0.324
ALP-POS-ecbed2ba-13
0.324
EDJ-MED-6b23330e-6
0.324
ALP-POS-01611061-2
0.324
LUO-POS-f7b1afe6-1
0.324
ALP-UNI-58319883-1
0.324
VLA-UCB-1dbca3b4-6
0.322
ALP-POS-bb8a3193-5
0.322
MAT-POS-e75f6e44-11
0.322
ALP-POS-ecbed2ba-10
0.321
ALP-POS-ecbed2ba-14
0.321
EDJ-MED-28b38b9b-3
0.321
PET-UNK-aa57768f-3
0.321
PET-UNK-aa57768f-9
0.321
ALP-POS-bb8a3193-9
0.320
ALP-UNI-3735e77e-1
0.320
ALP-POS-e0fe77e5-1
0.320
MIK-ENA-0547b12c-1
0.319
EDJ-MED-59d5ca70-2
0.319