Molecular Properties | |
SMILES: | COc1ccc(C(C(=O)NCc2ccccc2)N(C(=O)Cn2nnc3ccccc32)c2cccc(C(F)(F)F)c2)cc1 |
MW: | 573.2 |
Fraction sp3: | 0.16 |
HBA: | 6 |
HBD: | 1 |
Rotatable Bonds: | 9 |
TPSA: | 89.35 |
cLogP: | 5.55 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Long aliphatic chain
MAR-LAB-ff9967db-31
0.676
MAR-LAB-ff9967db-10
0.512
MAR-LAB-ff9967db-30
0.479
MAR-LAB-ff9967db-24
0.474
MAR-LAB-ff9967db-27
0.453
CHO-MSK-00c5269a-2
0.425
DAR-DIA-093892e4-5
0.413
MAR-LAB-ff9967db-38
0.410
UNK-UNK-2ede4078-29
0.406
AAR-POS-8a4e0f60-7
0.405
MAR-LAB-ff9967db-3
0.397
ALP-POS-bad7201a-5
0.397
AAR-POS-8a4e0f60-6
0.392
MAT-POS-c79fcd02-1
0.390
MAR-LAB-ff9967db-40
0.383
MAR-LAB-ca4662a6-7
0.374
MAR-LAB-ff9967db-19
0.372
UNK-UNK-2ede4078-94
0.371
MAT-POS-ffe83904-1
0.370
ALP-POS-6d04362c-1
0.364
MAT-POS-06036648-6
0.362
MAR-LAB-ff9967db-4
0.358
MAT-POS-06036648-2
0.357
AAR-POS-8a4e0f60-4
0.353
ALP-POS-bad7201a-14
0.352
EDJ-MED-06d94977-2
0.350
UNK-UNK-2ede4078-81
0.350
RUT-UNI-630c5802-22
0.349
DAR-DIA-093892e4-3
0.349
DAR-DIA-093892e4-6
0.349
DAR-DIA-093892e4-4
0.348
MAD-UNK-b1ea4171-1
0.346
MAD-UNK-84a4f939-1
0.346
CHO-MSK-00c5269a-1
0.344
WIL-UNI-2e73223c-1
0.344
MAT-POS-06036648-4
0.343
MAT-POS-3b92565d-13
0.342
MAT-POS-06036648-5
0.339
ALP-POS-6d04362c-5
0.339
RUT-UNI-630c5802-19
0.336
ALP-POS-75715966-5
0.336
DAR-DIA-093892e4-1
0.336
MAT-POS-06036648-1
0.333
ANT-OPE-45835252-1
0.333
CHO-MSK-00c5269a-3
0.333
ALP-POS-bad7201a-15
0.333
ALP-POS-6d04362c-2
0.333
RUT-UNI-630c5802-5
0.333
WIL-UNI-2e73223c-2
0.331
DAR-DIA-093892e4-8
0.331
DAR-DIA-093892e4-12
0.331
ALP-POS-c59291d4-1
0.331
ALP-POS-c0c213c9-15
0.331
RAL-THA-4a5dabff-1
0.331
RUT-UNI-630c5802-9
0.328
RUT-UNI-630c5802-17
0.328
MAT-POS-06036648-9
0.328
WIL-UNI-2e73223c-3
0.326
ALP-POS-c0c213c9-3
0.326
AAR-POS-8a4e0f60-1
0.326
RUT-UNI-630c5802-20
0.323
EDJ-MED-06d94977-1
0.322
RUT-UNI-630c5802-13
0.321
AAR-POS-8a4e0f60-8
0.321
MAT-POS-06036648-3
0.321
DAR-DIA-093892e4-7
0.320
ALP-POS-75715966-1
0.318
NIM-NMI-8bb27a2b-20
0.318
RAL-THA-4a5dabff-2
0.318
VLA-UCB-34f3ed0c-2
0.318
HOL-KAN-828c7b64-1
0.317
DAR-DIA-667e571f-4
0.316
RUT-UNI-630c5802-1
0.316
DAR-DIA-093892e4-9
0.316
DAR-DIA-093892e4-11
0.315
ALP-POS-c0c213c9-6
0.315
AAR-POS-8a4e0f60-10
0.313
DAR-DIA-093892e4-2
0.313
RUT-UNI-630c5802-23
0.313
RUT-UNI-630c5802-21
0.312
ALP-POS-c59291d4-4
0.312
PET-UNK-b75fdf9f-1
0.312
UNK-UNK-2ede4078-8
0.311
CHO-MSK-00c5269a-4
0.311
HOL-KAN-47917554-1
0.308
ALP-POS-02c6a514-57
0.308
PET-UNK-7374c256-2
0.307
ALP-POS-d2866bdf-1
0.307
PET-UNK-1901c25b-3
0.307
ALP-POS-87c86d55-1
0.307
RUT-UNI-630c5802-18
0.307
RUT-UNI-630c5802-24
0.305
MAT-POS-bfb445d4-1
0.305
MAT-POS-3b92565d-14
0.305
BEN-DND-02317c5c-12
0.305
BEN-DND-61647d40-12
0.305
MAR-LAB-ca4662a6-8
0.305
RAL-THA-4a5dabff-8
0.301
CHO-MSK-00c5269a-5
0.301
DAR-DIA-667e571f-3
0.301