Molecular Properties | |
SMILES: | CCC(=O)Nc1ccc(N(Cc2ccccc2)C(=O)Cn2nnc3ccccc32)cc1 |
MW: | 413.19 |
Fraction sp3: | 0.17 |
HBA: | 5 |
HBD: | 1 |
Rotatable Bonds: | 7 |
TPSA: | 80.12 |
cLogP: | 4.01 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
ALP-POS-c59291d4-2
0.765
ALP-POS-87c86d55-2
0.724
ALP-POS-6d04362c-1
0.722
EDJ-MED-06d94977-1
0.667
ALP-POS-6d04362c-5
0.648
ROB-IMP-e811baff-1
0.637
RUT-UNI-630c5802-5
0.615
ALP-POS-a1bdc92a-1
0.602
MAT-POS-06036648-3
0.591
ALP-POS-c59291d4-4
0.589
RUT-UNI-630c5802-1
0.588
ALP-POS-c59291d4-3
0.577
ALP-POS-a3de0cb1-1
0.576
RUT-UNI-630c5802-9
0.570
MAD-UNK-b1ea4171-1
0.553
MAD-UNK-84a4f939-1
0.553
RAL-THA-4a5dabff-1
0.545
DAR-DIA-093892e4-7
0.538
CHO-MSK-00c5269a-1
0.538
CHO-MSK-00c5269a-3
0.538
ALP-POS-bad7201a-15
0.538
ALP-POS-6d04362c-2
0.538
DAR-DIA-093892e4-11
0.537
RAL-THA-4a5dabff-8
0.535
MAT-POS-06036648-4
0.535
ALP-POS-d2866bdf-1
0.533
ALP-POS-c59291d4-1
0.532
RUT-UNI-630c5802-13
0.529
PET-UNK-b75fdf9f-1
0.527
RUT-UNI-630c5802-27
0.526
CHO-MSK-00c5269a-2
0.521
DAR-DIA-093892e4-5
0.521
RUT-UNI-630c5802-26
0.521
ALP-POS-bad7201a-5
0.516
PET-UNK-1901c25b-2
0.510
ALP-POS-c0c213c9-6
0.505
RUT-UNI-630c5802-24
0.505
ALP-POS-7c842ab8-1
0.500
DAR-DIA-093892e4-1
0.500
DAR-DIA-093892e4-9
0.500
ALP-POS-87c86d55-1
0.500
DAR-DIA-093892e4-12
0.495
CHO-MSK-00c5269a-5
0.490
CHO-MSK-00c5269a-4
0.490
DAR-DIA-093892e4-8
0.490
DAR-DIA-093892e4-6
0.490
DAR-DIA-093892e4-3
0.490
DAR-DIA-667e571f-5
0.487
ALP-POS-6d04362c-3
0.485
ALP-POS-6d04362c-4
0.485
PET-UNK-1901c25b-3
0.484
PET-UNK-7374c256-2
0.484
DAR-DIA-093892e4-2
0.480
OLG-UNK-911c2067-1
0.479
UNK-UNK-2ede4078-29
0.476
DAR-DIA-093892e4-10
0.476
ALP-POS-75715966-5
0.475
DAR-DIA-093892e4-4
0.471
RAL-THA-4a5dabff-6
0.471
RAL-THA-d07c7800-1
0.471
RAL-THA-4a5dabff-2
0.465
MAT-POS-ffe83904-1
0.455
RUT-UNI-630c5802-25
0.455
RAL-THA-4a5dabff-3
0.454
MAR-LAB-ca4662a6-7
0.452
ALP-POS-75715966-1
0.447
ALP-POS-c0c213c9-18
0.446
ALP-POS-c0c213c9-15
0.440
MAT-POS-06036648-5
0.439
RAL-THA-d07c7800-2
0.438
EDJ-MED-06d94977-2
0.430
ALP-POS-c0c213c9-3
0.429
RAL-THA-d07c7800-3
0.429
RAL-THA-d07c7800-4
0.425
RAL-THA-d07c7800-5
0.421
PET-UNK-b75fdf9f-2
0.420
UNK-UNK-2ede4078-14
0.413
UNK-UNK-2ede4078-81
0.412
UNK-UNK-2ede4078-94
0.411
VLA-UCB-34f3ed0c-2
0.408
RUT-UNI-630c5802-22
0.408
WIL-UNI-2e73223c-2
0.407
RAL-THA-d07c7800-6
0.404
MAT-POS-06036648-1
0.404
MAT-POS-bfb445d4-1
0.402
BEN-DND-02317c5c-12
0.402
BEN-DND-61647d40-12
0.402
MAT-POS-3b92565d-14
0.402
RUT-UNI-630c5802-20
0.402
RUT-UNI-630c5802-21
0.402
MAR-LAB-ff9967db-4
0.402
MAT-POS-06036648-9
0.398
ALP-POS-a3de0cb1-2
0.396
MAT-POS-06036648-6
0.396
RUT-UNI-630c5802-17
0.396
RUT-UNI-630c5802-18
0.396
UNK-UNK-2ede4078-8
0.394
RUT-UNI-630c5802-19
0.392
MAR-LAB-ff9967db-24
0.390
AAR-POS-8a4e0f60-1
0.390