Molecular Properties | |
SMILES: | Cn1ccc(CN(C(=O)Cn2nnc3ccccc32)c2ccc(NC(=O)c3ccccc3)cc2)c1 |
MW: | 464.529 |
Fraction sp3: | 0.11 |
HBA: | 6 |
HBD: | 1 |
Rotatable Bonds: | 7 |
TPSA: | 85.05 |
cLogP: | 4.2555 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
RUT-UNI-630c5802-1
0.737
RUT-UNI-630c5802-9
0.697
MAD-UNK-b1ea4171-1
0.688
MAD-UNK-84a4f939-1
0.688
RUT-UNI-630c5802-13
0.653
ALP-POS-bad7201a-14
0.615
ALP-POS-c59291d4-2
0.563
RUT-UNI-630c5802-6
0.559
ROB-IMP-e811baff-1
0.553
RUT-UNI-630c5802-7
0.548
RUT-UNI-630c5802-8
0.548
ALP-POS-6d04362c-1
0.547
ALP-POS-c59291d4-4
0.540
ALP-POS-87c86d55-2
0.533
ALP-POS-c59291d4-3
0.519
ALP-POS-6d04362c-5
0.515
RAL-THA-4a5dabff-1
0.500
RUT-UNI-630c5802-26
0.495
ALP-POS-c59291d4-1
0.490
ALP-POS-d2866bdf-1
0.490
PET-UNK-b75fdf9f-1
0.485
ALP-POS-c0c213c9-6
0.481
DAR-DIA-093892e4-7
0.480
ALP-POS-7c842ab8-1
0.477
ALP-POS-bad7201a-5
0.476
EDJ-MED-06d94977-1
0.475
PET-UNK-1901c25b-2
0.472
RUT-UNI-630c5802-24
0.467
CHO-MSK-00c5269a-1
0.467
ALP-POS-6d04362c-2
0.467
CHO-MSK-00c5269a-3
0.467
ALP-POS-bad7201a-15
0.467
ALP-POS-6d04362c-4
0.464
ALP-POS-87c86d55-1
0.462
RUT-UNI-630c5802-27
0.459
CHO-MSK-00c5269a-2
0.454
DAR-DIA-093892e4-11
0.454
DAR-DIA-093892e4-5
0.454
ALP-POS-bad7201a-4
0.452
ALP-POS-6d04362c-3
0.450
DAR-DIA-093892e4-9
0.450
DAR-DIA-093892e4-10
0.442
CHO-MSK-00c5269a-4
0.442
DAR-DIA-093892e4-3
0.441
DAR-DIA-093892e4-6
0.441
DAR-DIA-093892e4-1
0.438
MAT-POS-ffe83904-1
0.437
PET-UNK-7374c256-2
0.434
PET-UNK-1901c25b-3
0.434
DAR-DIA-093892e4-2
0.434
DAR-DIA-093892e4-12
0.432
MAT-POS-06036648-3
0.432
RAL-THA-4a5dabff-2
0.431
OLG-UNK-911c2067-1
0.430
RAL-THA-4a5dabff-8
0.430
CHO-MSK-00c5269a-5
0.430
DAR-DIA-093892e4-8
0.430
DAR-DIA-093892e4-4
0.426
ALP-POS-c0c213c9-15
0.422
RAL-THA-4a5dabff-3
0.421
ALP-POS-c0c213c9-18
0.414
ALP-POS-75715966-5
0.414
RUT-UNI-630c5802-25
0.413
MAT-POS-06036648-5
0.407
ALP-POS-75715966-1
0.404
MAR-LAB-ca4662a6-7
0.400
UNK-UNK-2ede4078-29
0.395
PET-UNK-b75fdf9f-2
0.391
MAR-LAB-ff9967db-4
0.388
ALP-POS-c0c213c9-3
0.388
ALP-POS-bad7201a-12
0.387
EDJ-MED-06d94977-2
0.385
MAT-POS-06036648-4
0.383
UNK-UNK-2ede4078-81
0.383
RUT-UNI-630c5802-4
0.383
ALP-POS-a1bdc92a-1
0.382
WIL-UNI-2e73223c-2
0.381
UNK-UNK-2ede4078-94
0.381
RUT-UNI-630c5802-2
0.377
MAT-POS-06036648-1
0.376
RUT-UNI-630c5802-3
0.371
UNK-UNK-2ede4078-8
0.370
AAR-POS-8a4e0f60-7
0.368
MAR-LAB-ff9967db-24
0.365
ALP-POS-c0c213c9-13
0.364
MAR-LAB-ff9967db-30
0.359
MAT-POS-06036648-6
0.359
RUT-UNI-630c5802-11
0.358
RUT-UNI-630c5802-17
0.357
RUT-UNI-630c5802-18
0.357
MAR-LAB-ff9967db-38
0.357
VLA-UCB-34f3ed0c-2
0.357
ALP-POS-a3de0cb1-1
0.357
RUT-UNI-630c5802-22
0.357
DAR-DIA-667e571f-5
0.356
RUT-UNI-630c5802-10
0.356
RAL-THA-d07c7800-1
0.353
RUT-UNI-630c5802-14
0.353
HOL-KAN-828c7b64-1
0.352
RUT-UNI-630c5802-21
0.351