Molecular Properties | |
SMILES: | N#CCNC(=O)CNCc1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12 |
MW: | 421.13 |
Fraction sp3: | 0.18 |
HBA: | 5 |
HBD: | 3 |
Rotatable Bonds: | 8 |
TPSA: | 106.91 |
cLogP: | 2.8 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
cyanohydrin
N-C-Hal or cyano methyl
cyanamide
Long aliphatic chain
ALP-POS-d7944b10-2
0.786
ALP-POS-d7944b10-8
0.707
BEN-DND-d1eb1f41-4
0.702
ALP-POS-6479a3a9-2
0.644
BEN-DND-d1eb1f41-6
0.636
ALP-POS-d7944b10-3
0.626
ALP-POS-6479a3a9-1
0.626
ALP-POS-d7944b10-13
0.610
ALP-POS-d7944b10-7
0.604
ALP-POS-d7944b10-18
0.604
ALP-POS-d7944b10-9
0.600
ALP-POS-d054b76b-5
0.598
MIC-UNK-06e5f114-1
0.598
ALP-POS-d7944b10-12
0.598
ALP-POS-df536be7-6
0.596
ALP-POS-d7944b10-5
0.584
MIC-UNK-06e5f114-4
0.583
ALP-POS-d7944b10-17
0.582
ALP-POS-d7944b10-6
0.580
ALP-POS-d7944b10-11
0.579
ALP-POS-d7944b10-15
0.574
RAL-THA-2d450e86-29
0.571
RAL-THA-2d450e86-28
0.571
PET-UNK-dd44aeb6-3
0.571
MAT-POS-bbbbc21a-1
0.571
MAT-POS-3b92565d-1
0.571
ALP-POS-bb8a3193-6
0.571
MIC-UNK-06e5f114-2
0.569
RAL-THA-2d450e86-27
0.568
MIC-UNK-06e5f114-3
0.561
ALP-POS-d7944b10-14
0.559
RAL-THA-2d450e86-25
0.551
PET-UNK-dd44aeb6-2
0.551
PET-UNK-dd44aeb6-1
0.551
RAL-THA-2d450e86-24
0.551
ALP-POS-d7944b10-4
0.547
ALP-POS-d7944b10-16
0.545
MIC-UNK-df9dcda8-3
0.543
MIC-UNK-df9dcda8-4
0.543
ALP-POS-6479a3a9-3
0.531
ALP-POS-d7944b10-1
0.531
MIC-UNK-df9dcda8-1
0.521
RAL-THA-1d44ff04-6
0.515
RAL-THA-2d450e86-30
0.511
MIC-UNK-df9dcda8-2
0.505
ADA-UCB-6c2cb422-1
0.500
RAL-THA-2d450e86-21
0.500
RAL-THA-2d450e86-36
0.500
RAL-THA-1d44ff04-3
0.495
ALP-POS-df536be7-5
0.495
RAL-THA-2d450e86-18
0.495
MAT-POS-3b92565d-2
0.495
ALP-POS-3b848b35-1
0.495
RAL-THA-2d450e86-40
0.495
MAT-POS-fce787c2-2
0.494
ALP-POS-bb8a3193-7
0.491
PET-UNK-1e7f2e90-1
0.490
RAL-THA-2d450e86-17
0.490
MIC-UNK-16ccb665-3
0.490
MAT-POS-cc05818f-1
0.490
NAU-LAT-30527ac5-1
0.485
MAT-POS-281d2ee9-1
0.485
RAL-THA-2d450e86-22
0.484
RAL-THA-2d450e86-33
0.484
RAL-THA-2d450e86-2
0.483
RAL-THA-2d450e86-37
0.483
MAK-UNK-919546f0-4
0.483
RAL-THA-2d450e86-15
0.479
RAL-THA-2d450e86-39
0.478
DAR-DIA-0587064e-2
0.475
DAR-DIA-0587064e-4
0.475
PET-UNK-bb7ffe78-1
0.474
RAL-THA-2d450e86-26
0.473
MIC-UNK-37660950-2
0.472
EDJ-MED-50011917-3
0.472
MIC-UNK-644c43c7-3
0.471
MAT-POS-afd4d4fd-1
0.468
RAL-THA-2d450e86-20
0.468
NAU-LAT-2fed8305-9
0.467
RAL-THA-2d450e86-38
0.467
ALP-POS-6479a3a9-4
0.465
RAL-THA-1d44ff04-4
0.464
PET-UNK-3c72d439-1
0.463
RAL-THA-2d450e86-9
0.463
RAL-THA-2d450e86-14
0.463
RAL-THA-2d450e86-6
0.463
MAT-POS-afd4d4fd-2
0.462
MAT-POS-afd4d4fd-3
0.462
RAL-THA-2d450e86-34
0.462
MAT-POS-fce787c2-1
0.459
PET-UNK-bb7ffe78-3
0.459
MIC-UNK-e7433122-1
0.459
NAU-LAT-2fed8305-5
0.457
RAL-THA-2d450e86-23
0.457
RAL-THA-2d450e86-4
0.457
RAL-THA-1d44ff04-9
0.455
RAL-THA-1d44ff04-11
0.455
MIC-UNK-37660950-4
0.455
RAL-THA-1d44ff04-10
0.455
MIC-UNK-37660950-1
0.455