Molecular Properties | |
SMILES: | CC(C)CCNC(=O)C(c1ccc(O)cc1)N(C(=O)Cn1nnc2ccccc21)c1cccc(C(F)(F)F)c1 |
MW: | 539.21 |
Fraction sp3: | 0.29 |
HBA: | 6 |
HBD: | 2 |
Rotatable Bonds: | 9 |
TPSA: | 100.35 |
cLogP: | 5.09 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Long aliphatic chain
MAR-LAB-ff9967db-12
0.676
MAR-LAB-ff9967db-24
0.567
MAR-LAB-ff9967db-40
0.492
MAR-LAB-ff9967db-30
0.473
MAR-LAB-ff9967db-19
0.432
MAR-LAB-ca4662a6-7
0.418
DAR-DIA-093892e4-5
0.417
MAR-LAB-ff9967db-10
0.394
MAR-LAB-ff9967db-38
0.392
AAR-POS-8a4e0f60-7
0.385
MAR-LAB-ff9967db-3
0.378
RUT-UNI-630c5802-22
0.373
MAR-LAB-ff9967db-4
0.370
EDJ-MED-06d94977-2
0.364
MAT-POS-06036648-5
0.362
DAR-DIA-093892e4-6
0.361
CHO-MSK-00c5269a-2
0.358
MAT-POS-06036648-1
0.357
CHO-MSK-00c5269a-1
0.356
WIL-UNI-2e73223c-1
0.355
MAT-POS-ffe83904-1
0.351
RUT-UNI-630c5802-18
0.350
RUT-UNI-630c5802-17
0.350
UNK-UNK-2ede4078-94
0.348
RUT-UNI-630c5802-19
0.347
RUT-UNI-630c5802-24
0.347
EDJ-MED-06d94977-1
0.345
RUT-UNI-630c5802-20
0.345
ALP-POS-6d04362c-2
0.345
ALP-POS-bad7201a-15
0.345
CHO-MSK-00c5269a-3
0.345
MAT-POS-3b92565d-13
0.342
ALP-POS-bad7201a-5
0.342
ALP-POS-c59291d4-1
0.342
MAT-POS-06036648-3
0.341
UNK-UNK-2ede4078-81
0.339
VLA-UCB-34f3ed0c-2
0.339
MAR-LAB-ff9967db-27
0.338
AAR-POS-8a4e0f60-1
0.336
ALP-POS-c0c213c9-6
0.336
MAD-UNK-b1ea4171-1
0.336
MAD-UNK-84a4f939-1
0.336
ALP-POS-75715966-5
0.336
ALP-POS-c0c213c9-3
0.336
RUT-UNI-630c5802-21
0.333
ALP-POS-c59291d4-4
0.333
DAR-DIA-093892e4-8
0.331
MAT-POS-06036648-6
0.331
DAR-DIA-093892e4-12
0.331
ALP-POS-c0c213c9-15
0.331
DAR-DIA-093892e4-7
0.331
RAL-THA-4a5dabff-1
0.330
ALP-POS-6d04362c-1
0.330
AAR-POS-8a4e0f60-4
0.330
ALP-POS-75715966-1
0.328
RAL-THA-4a5dabff-2
0.328
ALP-POS-d2866bdf-1
0.328
ALP-POS-87c86d55-1
0.328
MAR-LAB-ca4662a6-8
0.327
HOL-KAN-828c7b64-1
0.326
WIL-UNI-2e73223c-3
0.325
DAR-DIA-093892e4-1
0.325
MAT-POS-06036648-2
0.325
MAT-POS-c79fcd02-1
0.325
DAR-DIA-093892e4-11
0.325
PET-UNK-b75fdf9f-1
0.322
NAU-LAT-3f5f3993-4
0.321
RUT-UNI-630c5802-13
0.321
UNK-UNK-2ede4078-8
0.320
CHO-MSK-00c5269a-4
0.320
WIL-UNI-2e73223c-2
0.320
RAL-THA-4a5dabff-8
0.320
ALP-POS-bad7201a-14
0.320
RAL-THA-4a5dabff-5
0.320
RUT-UNI-630c5802-9
0.318
ANT-DIA-62e4526e-1
0.318
ROB-IMP-e811baff-1
0.317
PET-UNK-1901c25b-2
0.317
PET-UNK-1901c25b-3
0.317
RAL-THA-4a5dabff-3
0.317
NIM-NMI-8bb27a2b-24
0.317
PET-UNK-7374c256-2
0.317
HOL-KAN-47917554-1
0.316
RUT-UNI-630c5802-1
0.315
MAT-POS-3b92565d-14
0.315
MAT-POS-bfb445d4-1
0.315
BEN-DND-61647d40-12
0.315
BEN-DND-02317c5c-12
0.315
ALP-POS-c59291d4-2
0.315
ALP-POS-87c86d55-2
0.315
DAR-DIA-093892e4-9
0.315
RUT-UNI-630c5802-26
0.315
AAR-POS-8a4e0f60-6
0.314
OLG-UNK-911c2067-1
0.314
RUT-UNI-630c5802-5
0.313
MAT-POS-06036648-4
0.313
DAR-DIA-093892e4-2
0.312
RUT-UNI-630c5802-23
0.312
RUT-UNI-630c5802-25
0.311
CHO-MSK-00c5269a-5
0.310