Molecular Properties | |
SMILES: | COCCNC(=O)C(c1ccc(C)cc1)N(Cc1ccco1)C(=O)Cn1nnc2ccccc21 |
MW: | 461.21 |
Fraction sp3: | 0.28 |
HBA: | 7 |
HBD: | 1 |
Rotatable Bonds: | 10 |
TPSA: | 102.49 |
cLogP: | 2.87 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Aliphatic long chain
Long aliphatic chain
MAR-LAB-ff9967db-19
0.644
MAR-LAB-ff9967db-27
0.636
MAR-LAB-ff9967db-40
0.491
MAR-LAB-ff9967db-24
0.404
MAR-LAB-ff9967db-12
0.397
MAR-LAB-ff9967db-30
0.397
CHO-MSK-00c5269a-1
0.389
MAR-LAB-ca4662a6-7
0.388
MAR-LAB-ff9967db-4
0.379
MAR-LAB-ff9967db-31
0.378
UNK-UNK-2ede4078-81
0.373
RUT-UNI-630c5802-19
0.368
ALP-POS-6d04362c-1
0.364
EDJ-MED-06d94977-2
0.361
MAR-LAB-ff9967db-10
0.361
ALP-POS-87c86d55-1
0.360
RUT-UNI-630c5802-22
0.359
MAR-LAB-ff9967db-38
0.359
UNK-UNK-2ede4078-94
0.358
WIL-UNI-2e73223c-3
0.355
UNK-UNK-2ede4078-72
0.353
WIL-UNI-2e73223c-1
0.352
MAT-POS-06036648-6
0.350
AAR-POS-8a4e0f60-8
0.350
PET-UNK-1901c25b-3
0.348
MAT-POS-06036648-5
0.348
PET-UNK-7374c256-2
0.348
CHO-MSK-00c5269a-2
0.345
MAT-POS-06036648-2
0.345
ALP-POS-75715966-5
0.345
NAU-LAT-3f5f3993-4
0.343
EDJ-MED-06d94977-1
0.342
MAT-POS-06036648-1
0.342
ALP-POS-c59291d4-4
0.342
CHO-MSK-00c5269a-3
0.342
ALP-POS-bad7201a-15
0.342
ALP-POS-6d04362c-2
0.342
RUT-UNI-630c5802-23
0.342
ANT-DIA-62e4526e-1
0.340
RAL-THA-4a5dabff-1
0.339
DAR-DIA-093892e4-7
0.339
ALP-POS-bad7201a-14
0.339
ALP-POS-bad7201a-5
0.339
ALP-POS-d2866bdf-1
0.336
RUT-UNI-630c5802-18
0.336
RAL-THA-4a5dabff-2
0.336
DAR-DIA-093892e4-3
0.336
DAR-DIA-093892e4-4
0.336
MAD-UNK-b1ea4171-1
0.333
MAD-UNK-84a4f939-1
0.333
DAR-DIA-093892e4-5
0.333
ALP-POS-87c86d55-2
0.333
RUT-UNI-630c5802-21
0.331
RUT-UNI-630c5802-13
0.328
RUT-UNI-630c5802-27
0.328
ALP-POS-c59291d4-1
0.328
RAL-THA-4a5dabff-5
0.328
ALP-POS-c0c213c9-15
0.328
AAR-POS-8a4e0f60-4
0.327
ALP-POS-75715966-1
0.325
ALP-POS-6d04362c-5
0.325
AAR-POS-8a4e0f60-7
0.325
RAL-THA-4a5dabff-3
0.325
RUT-UNI-630c5802-17
0.325
MAR-LAB-ca4662a6-8
0.324
HOL-KAN-47917554-1
0.323
DAR-DIA-667e571f-4
0.323
DAR-DIA-093892e4-1
0.323
ALP-POS-c0c213c9-3
0.323
AAR-POS-8a4e0f60-1
0.322
RUT-UNI-630c5802-26
0.322
ALP-POS-c0c213c9-6
0.322
RUT-UNI-630c5802-24
0.322
OLG-UNK-911c2067-1
0.322
AAR-POS-8a4e0f60-5
0.321
UNK-UNK-2ede4078-29
0.320
RUT-UNI-630c5802-5
0.320
MAT-POS-06036648-4
0.320
RUT-UNI-630c5802-20
0.319
PET-UNK-b75fdf9f-1
0.319
ANT-OPE-45835252-1
0.318
MAT-POS-06036648-3
0.317
DAR-DIA-667e571f-3
0.316
MAT-POS-3b92565d-13
0.315
DAR-DIA-093892e4-6
0.315
ROB-IMP-e811baff-1
0.315
PET-UNK-1901c25b-2
0.314
RAL-THA-4a5dabff-4
0.313
MAT-POS-06036648-9
0.313
RUT-UNI-630c5802-1
0.312
ALP-POS-c59291d4-2
0.312
ALP-POS-7c842ab8-1
0.312
DAR-DIA-093892e4-9
0.312
ALP-POS-c0c213c9-18
0.311
DAR-DIA-093892e4-11
0.311
PET-UNK-b75fdf9f-2
0.311
AAR-POS-8a4e0f60-6
0.311
DAR-DIA-667e571f-2
0.311
DAR-DIA-093892e4-2
0.310
CHO-MSK-00c5269a-4
0.307