Molecular Properties | |
SMILES: | Cn1ccc(CN(C(=O)Cn2nnc3ccccc32)c2ccc(-c3ccccc3)cc2)c1 |
MW: | 421.19 |
Fraction sp3: | 0.12 |
HBA: | 5 |
HBD: | 0 |
Rotatable Bonds: | 6 |
TPSA: | 55.95 |
cLogP: | 4.67 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
MAD-UNK-b1ea4171-1
1.000
ALP-POS-c59291d4-1
0.718
RUT-UNI-630c5802-5
0.688
ALP-POS-6d04362c-1
0.586
RAL-THA-4a5dabff-1
0.568
ALP-POS-c0c213c9-3
0.567
ALP-POS-d2866bdf-1
0.554
ALP-POS-bad7201a-14
0.553
PET-UNK-b75fdf9f-1
0.549
ALP-POS-c59291d4-4
0.543
RUT-UNI-630c5802-26
0.542
ALP-POS-c0c213c9-6
0.542
ALP-POS-bad7201a-5
0.537
ALP-POS-6d04362c-5
0.531
PET-UNK-1901c25b-2
0.531
DAR-DIA-093892e4-7
0.527
CHO-MSK-00c5269a-1
0.526
RUT-UNI-630c5802-24
0.526
ROB-IMP-e811baff-1
0.525
ALP-POS-c59291d4-2
0.520
RUT-UNI-630c5802-27
0.515
ALP-POS-6d04362c-2
0.510
CHO-MSK-00c5269a-3
0.510
ALP-POS-bad7201a-15
0.510
DAR-DIA-093892e4-5
0.510
ALP-POS-6d04362c-4
0.505
ALP-POS-7c842ab8-1
0.505
RUT-UNI-630c5802-1
0.500
CHO-MSK-00c5269a-2
0.495
ALP-POS-bad7201a-4
0.495
ALP-POS-6d04362c-3
0.490
DAR-DIA-093892e4-9
0.490
ALP-POS-87c86d55-1
0.490
RAL-THA-4a5dabff-2
0.485
DAR-DIA-093892e4-10
0.481
DAR-DIA-093892e4-3
0.480
DAR-DIA-093892e4-6
0.480
DAR-DIA-093892e4-11
0.480
ALP-POS-c59291d4-3
0.476
DAR-DIA-093892e4-1
0.476
ALP-POS-c0c213c9-15
0.475
PET-UNK-7374c256-2
0.474
PET-UNK-1901c25b-3
0.474
RAL-THA-4a5dabff-3
0.474
MAT-POS-ffe83904-1
0.473
DAR-DIA-093892e4-2
0.471
DAR-DIA-093892e4-12
0.471
CHO-MSK-00c5269a-4
0.467
DAR-DIA-093892e4-8
0.467
DAR-DIA-093892e4-4
0.462
ALP-POS-87c86d55-2
0.462
RUT-UNI-630c5802-9
0.459
OLG-UNK-911c2067-1
0.455
CHO-MSK-00c5269a-5
0.453
RAL-THA-4a5dabff-8
0.453
ALP-POS-75715966-5
0.451
RUT-UNI-630c5802-25
0.446
MAR-LAB-ca4662a6-7
0.442
ALP-POS-75715966-1
0.438
ALP-POS-c0c213c9-18
0.437
EDJ-MED-06d94977-2
0.436
HOL-KAN-828c7b64-1
0.429
EDJ-MED-06d94977-1
0.427
PET-UNK-b75fdf9f-2
0.426
RUT-UNI-630c5802-13
0.423
UNK-UNK-2ede4078-94
0.417
RUT-UNI-630c5802-17
0.416
HOL-KAN-47917554-1
0.414
VLA-UCB-34f3ed0c-2
0.413
WIL-UNI-2e73223c-2
0.413
RUT-UNI-630c5802-20
0.408
ALP-POS-c0c213c9-5
0.406
UNK-UNK-2ede4078-81
0.404
RUT-UNI-630c5802-18
0.402
UNK-UNK-2ede4078-29
0.402
UNK-UNK-2ede4078-8
0.400
AAR-POS-8a4e0f60-1
0.396
MAT-POS-06036648-1
0.396
RUT-UNI-630c5802-21
0.394
ALP-POS-bad7201a-12
0.393
MAT-POS-06036648-5
0.388
RUT-UNI-630c5802-22
0.387
AAR-POS-8a4e0f60-7
0.387
RUT-UNI-630c5802-19
0.385
MAR-LAB-ff9967db-24
0.383
ALP-POS-c0c213c9-13
0.381
MAR-LAB-ff9967db-30
0.376
MAT-POS-06036648-3
0.376
RAL-THA-4a5dabff-5
0.364
AAR-POS-8a4e0f60-8
0.364
MAR-LAB-ff9967db-38
0.361
DAR-DIA-667e571f-7
0.358
NAU-LAT-3f5f3993-4
0.358
MAT-POS-06036648-2
0.358
ANT-DIA-62e4526e-1
0.355
RUT-UNI-630c5802-23
0.355
WIL-UNI-2e73223c-1
0.354
AAR-POS-8a4e0f60-4
0.353
RUT-UNI-630c5802-6
0.351
MAT-POS-06036648-6
0.351