Molecular Properties | |
SMILES: | CC(C)(C)NC(=O)C(c1ccc(O)cc1)N(Cc1ccco1)C(=O)Cn1nnc2ccccc21 |
MW: | 461.21 |
Fraction sp3: | 0.28 |
HBA: | 7 |
HBD: | 2 |
Rotatable Bonds: | 7 |
TPSA: | 113.49 |
cLogP: | 3.41 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Long aliphatic chain
MAR-LAB-ff9967db-3
0.644
MAR-LAB-ff9967db-27
0.625
MAR-LAB-ff9967db-24
0.604
MAR-LAB-ff9967db-30
0.500
MAR-LAB-ff9967db-40
0.452
MAR-LAB-ff9967db-31
0.432
MAR-LAB-ca4662a6-7
0.413
WIL-UNI-2e73223c-1
0.407
WIL-UNI-2e73223c-3
0.398
RUT-UNI-630c5802-17
0.380
RUT-UNI-630c5802-22
0.378
RUT-UNI-630c5802-19
0.376
MAR-LAB-ff9967db-4
0.375
RUT-UNI-630c5802-20
0.373
ALP-POS-c59291d4-4
0.373
MAR-LAB-ff9967db-12
0.372
RAL-THA-4a5dabff-1
0.371
ALP-POS-6d04362c-1
0.371
EDJ-MED-06d94977-2
0.369
AAR-POS-8a4e0f60-8
0.368
UNK-UNK-2ede4078-81
0.368
ALP-POS-87c86d55-1
0.367
RUT-UNI-630c5802-18
0.367
ALP-POS-c0c213c9-6
0.363
EDJ-MED-06d94977-1
0.362
ANT-DIA-62e4526e-1
0.361
RUT-UNI-630c5802-21
0.360
ALP-POS-bad7201a-14
0.357
RUT-UNI-630c5802-27
0.357
MAT-POS-06036648-5
0.355
ALP-POS-d2866bdf-1
0.355
RAL-THA-4a5dabff-2
0.354
UNK-UNK-2ede4078-94
0.352
DAR-DIA-093892e4-5
0.351
RUT-UNI-630c5802-24
0.351
RUT-UNI-630c5802-26
0.351
ALP-POS-87c86d55-2
0.350
NAU-LAT-3f5f3993-4
0.350
PET-UNK-b75fdf9f-1
0.349
DAR-DIA-093892e4-7
0.345
ALP-POS-c59291d4-1
0.345
ALP-POS-c0c213c9-15
0.345
ALP-POS-bad7201a-5
0.345
MAR-LAB-ff9967db-38
0.344
PET-UNK-1901c25b-3
0.342
RAL-THA-4a5dabff-3
0.342
PET-UNK-7374c256-2
0.342
AAR-POS-8a4e0f60-7
0.342
ALP-POS-6d04362c-5
0.342
PET-UNK-1901c25b-2
0.342
ROB-IMP-e811baff-1
0.342
OLG-UNK-911c2067-1
0.339
PET-UNK-b75fdf9f-2
0.339
MAD-UNK-84a4f939-1
0.339
MAD-UNK-b1ea4171-1
0.339
ALP-POS-75715966-5
0.339
ALP-POS-c59291d4-2
0.339
ALP-POS-7c842ab8-1
0.339
ANT-OPE-45835252-1
0.337
MAT-POS-06036648-1
0.336
ALP-POS-bad7201a-15
0.336
CHO-MSK-00c5269a-3
0.336
CHO-MSK-00c5269a-1
0.336
ALP-POS-6d04362c-2
0.336
RAL-THA-4a5dabff-5
0.333
RAL-THA-4a5dabff-8
0.333
MAT-POS-06036648-6
0.333
RUT-UNI-630c5802-13
0.333
DAR-DIA-667e571f-3
0.331
ALP-POS-c59291d4-3
0.331
DAR-DIA-093892e4-6
0.331
RAL-THA-4a5dabff-4
0.330
MAR-LAB-ca4662a6-8
0.330
HOL-KAN-47917554-1
0.328
DAR-DIA-667e571f-4
0.328
RUT-UNI-630c5802-1
0.328
ALP-POS-6d04362c-3
0.328
ALP-POS-6d04362c-4
0.328
DAR-DIA-093892e4-9
0.328
AAR-POS-8a4e0f60-1
0.328
ALP-POS-c0c213c9-18
0.328
CHO-MSK-00c5269a-2
0.328
RUT-UNI-630c5802-5
0.325
RUT-UNI-630c5802-23
0.325
MAT-POS-ffe83904-1
0.323
DAR-DIA-093892e4-10
0.322
RAL-THA-4a5dabff-7
0.322
WIL-UNI-2e73223c-2
0.322
MAT-POS-06036648-3
0.322
BEN-DND-61647d40-2
0.321
AAR-POS-8a4e0f60-4
0.321
DAR-DIA-667e571f-7
0.320
RUT-UNI-630c5802-9
0.320
DAR-DIA-093892e4-3
0.319
ALP-POS-75715966-1
0.319
VLA-UCB-34f3ed0c-2
0.319
MAT-POS-06036648-9
0.318
MAT-POS-3b92565d-14
0.317
BEN-DND-61647d40-12
0.317
MAT-POS-bfb445d4-1
0.317