Molecular Properties | |
SMILES: | O=C(Cn1nnc2ccccc21)N(C/C=C/c1ccccc1)c1ccc2c(c1)OCCO2 |
MW: | 426.17 |
Fraction sp3: | 0.16 |
HBA: | 6 |
HBD: | 0 |
Rotatable Bonds: | 6 |
TPSA: | 69.48 |
cLogP: | 3.95 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
phenylethene
ALP-POS-6d04362c-5
0.430
ALP-POS-6d04362c-1
0.426
RAL-THA-4a5dabff-1
0.426
ALP-POS-c0c213c9-3
0.411
ALP-POS-c59291d4-1
0.407
ALP-POS-87c86d55-1
0.406
MAD-UNK-b1ea4171-1
0.400
MAD-UNK-84a4f939-1
0.400
PET-UNK-b75fdf9f-1
0.400
ALP-POS-6d04362c-4
0.398
DAR-DIA-093892e4-7
0.396
ALP-POS-bad7201a-5
0.394
ALP-POS-bad7201a-14
0.394
UNK-UNK-2ede4078-81
0.394
ALP-POS-d2866bdf-1
0.393
PET-UNK-1901c25b-3
0.393
PET-UNK-7374c256-2
0.393
UNK-UNK-2ede4078-94
0.392
CHO-MSK-00c5269a-4
0.391
VLA-UCB-34f3ed0c-2
0.391
VLA-UCB-05e51b3f-8
0.389
VLA-UCB-50c39ae8-5
0.389
DAR-DIA-093892e4-11
0.387
CHO-MSK-00c5269a-2
0.387
RUT-UNI-630c5802-26
0.387
ALP-POS-7c842ab8-1
0.386
ALP-POS-6d04362c-3
0.386
CHO-MSK-00c5269a-1
0.385
ALP-POS-c59291d4-4
0.385
ALP-POS-bad7201a-15
0.385
ALP-POS-6d04362c-2
0.385
CHO-MSK-00c5269a-3
0.385
ALP-POS-c0c213c9-13
0.385
MAR-LAB-ca4662a6-7
0.383
ALP-POS-c0c213c9-15
0.382
RUT-UNI-630c5802-27
0.381
DAR-DIA-093892e4-12
0.381
RAL-THA-4a5dabff-3
0.380
CHO-MSK-00c5269a-5
0.379
PET-UNK-1901c25b-2
0.378
RAL-THA-4a5dabff-2
0.378
RUT-UNI-630c5802-13
0.378
OLG-UNK-911c2067-1
0.376
ALP-POS-c59291d4-3
0.376
DAR-DIA-093892e4-4
0.376
RUT-UNI-630c5802-9
0.375
RUT-UNI-630c5802-24
0.375
DAR-DIA-093892e4-5
0.375
ALP-POS-75715966-5
0.375
ALP-POS-c0c213c9-6
0.375
ALP-POS-c0c213c9-18
0.375
DAR-DIA-093892e4-1
0.374
DAR-DIA-093892e4-9
0.374
ALP-POS-87c86d55-2
0.374
RUT-UNI-630c5802-1
0.373
HOL-KAN-828c7b64-1
0.372
DAR-DIA-093892e4-2
0.371
RUT-UNI-630c5802-5
0.370
DAR-DIA-093892e4-8
0.368
DAR-DIA-093892e4-10
0.368
DAR-DIA-093892e4-3
0.365
DAR-DIA-093892e4-6
0.365
ROB-IMP-e811baff-1
0.365
ALP-POS-75715966-1
0.365
PET-UNK-b75fdf9f-2
0.364
MAR-LAB-ff9967db-24
0.363
ALP-POS-c59291d4-2
0.362
EDJ-MED-06d94977-1
0.362
MAT-POS-06036648-1
0.361
ANT-DIA-62e4526e-1
0.361
MAR-LAB-ff9967db-30
0.357
RAL-THA-4a5dabff-8
0.356
EDJ-MED-06d94977-2
0.356
RUT-UNI-630c5802-25
0.355
MAT-POS-06036648-5
0.355
DAR-DIA-667e571f-4
0.350
HOL-KAN-47917554-1
0.349
RUT-UNI-630c5802-21
0.348
UNK-UNK-2ede4078-18
0.348
UNK-UNK-2ede4078-29
0.347
WIL-UNI-2e73223c-2
0.345
RUT-UNI-630c5802-17
0.342
RUT-UNI-630c5802-18
0.342
MAR-LAB-ff9967db-4
0.341
RUT-UNI-630c5802-19
0.339
MAT-POS-06036648-2
0.339
RUT-UNI-630c5802-20
0.336
MAR-TRE-6a44bbf2-2
0.333
MAT-POS-06036648-3
0.333
MAT-POS-06036648-6
0.333
BEN-DND-61647d40-2
0.333
MAR-LAB-ff9967db-38
0.333
MAT-POS-ffe83904-1
0.333
DAR-DIA-667e571f-7
0.331
RUT-UNI-630c5802-22
0.330
AAR-POS-8a4e0f60-7
0.330
MAR-LAB-ca4662a6-8
0.330
AAR-POS-8a4e0f60-1
0.328
DAR-DIA-667e571f-2
0.325
WIL-UNI-2e73223c-1
0.325