Molecular Properties | |
SMILES: | CCN/C=C1/C(=O)C(c2ccncc2NC(C)=O)=NC=C1CCNC(=O)NC1CCCCC1 |
MW: | 452.559 |
Fraction sp3: | 0.46 |
HBA: | 6 |
HBD: | 4 |
Rotatable Bonds: | 8 |
TPSA: | 124.58 |
cLogP: | 2.8111 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Activated double bonds (2)
1,2-Diimines, 1,2-diketones and their thio- and phospho-analogues
Ketone
Long aliphatic chain
PET-SGC-c429dc17-1
0.490
CES-WAB-18e74d70-1
0.490
MAK-UNK-f2409524-15
0.466
DAR-DIA-03336633-5
0.435
DAR-DIA-03336633-7
0.402
AAR-POS-d2a4d1df-12
0.400
MAK-UNK-f2409524-18
0.398
DAR-DIA-03336633-6
0.397
MAK-UNK-f2409524-36
0.395
HAN-NEW-5f56c3bc-3
0.393
DAR-DIA-03336633-1
0.393
LON-WEI-af038623-1
0.393
MAK-UNK-f2409524-16
0.391
DAR-DIA-03336633-2
0.384
MAK-UNK-f2409524-32
0.379
MAK-UNK-f2409524-19
0.370
DAR-DIA-03336633-3
0.370
MAK-UNK-f2409524-33
0.368
MAK-UNK-f2409524-35
0.361
DAR-DIA-03336633-4
0.361
MAK-UNK-f2409524-20
0.358
MAK-UNK-f2409524-34
0.358
TRY-UNI-714a760b-11
0.357
ALE-HEI-f28a35b5-7
0.357
MAK-UNK-f2409524-31
0.348
MAK-UNK-f2409524-27
0.342
MAK-UNK-f2409524-2
0.336
MAK-UNK-f2409524-21
0.325
MAK-UNK-f2409524-26
0.316
MAK-UNK-f2409524-28
0.311
MAK-UNK-f2409524-3
0.309
PET-SGC-a9e9d4f4-1
0.306
MAK-UNK-f2409524-1
0.304
MAK-UNK-f2409524-37
0.303
CHA-KIN-ceadbd93-2
0.295
NIM-UNI-363644a0-2
0.293
CHA-KIN-ceadbd93-3
0.292
MAK-UNK-f2409524-30
0.291
ALE-HEI-f28a35b5-6
0.288
TRY-UNI-714a760b-10
0.288
EDG-MED-0da5ad92-4
0.288
MAK-UNK-f2409524-14
0.288
ALE-HEI-f28a35b5-8
0.284
MAK-UNK-f2409524-4
0.280
CHA-KIN-ceadbd93-6
0.276
TRY-UNI-714a760b-7
0.274
MAK-UNK-129dcd6f-6
0.274
MAK-UNK-f2409524-22
0.273
AAR-UNI-c25c2f1e-3
0.272
MAK-UNK-129dcd6f-8
0.272
MAK-UNK-f2409524-24
0.270
MAK-UNK-129dcd6f-7
0.270
AAR-UNI-c25c2f1e-96
0.270
NAU-LAT-3f5f3993-2
0.269
MAK-UNK-b2c98f02-2
0.266
MAK-UNK-129dcd6f-3
0.265
MAK-UNK-129dcd6f-1
0.265
MIC-UNK-ea979c74-4
0.264
MAK-UNK-f2409524-29
0.260
TRY-UNI-714a760b-16
0.259
MAK-UNK-129dcd6f-2
0.259
NAM-UNK-f7c77a48-2
0.258
CHA-KIN-6d173bb5-1
0.258
BEN-DND-6de5dfa0-14
0.257
DOU-UNK-b5326f8f-3
0.256
CHA-KIN-f512e507-3
0.256
MAK-UNK-f2409524-25
0.256
CHA-KIN-f512e507-1
0.254
CHA-KIN-6d173bb5-2
0.254
MAK-UNK-f203cb68-7
0.252
CHA-KIN-cd2ef30b-3
0.252
MAT-POS-590ac91e-4
0.250
DAR-DIA-03336633-12
0.250
MAK-UNK-129dcd6f-5
0.250
CHA-KIN-f512e507-2
0.250
MAR-TRE-74c6519b-57
0.250
NAT-WAB-78d8bb1c-1
0.250
MAK-UNK-f2409524-6
0.248
MAT-POS-136e7878-1
0.248
MAR-TRE-b77b7921-35
0.248
MAK-UNK-f2409524-23
0.246
MAK-UNK-f203cb68-8
0.246
NAT-WAB-78d8bb1c-2
0.246
AAR-POS-d2a4d1df-3
0.245
MAK-UNK-6435e6c2-8
0.245
MAK-UNK-f2409524-7
0.244
CHA-KIN-ceadbd93-1
0.243
MAT-POS-590ac91e-7
0.243
SAD-SAT-7d5528d9-35
0.242
DAR-DIA-03336633-11
0.242
DAR-DIA-03336633-9
0.242
MAT-POS-590ac91e-29
0.241
DAR-DIA-1d7f034a-1
0.241
MAR-UCB-ad2ff052-3
0.241
ALE-HEI-f28a35b5-13
0.240
SIM-SYN-a98e6a07-4
0.240
MIC-UNK-ea979c74-2
0.240
DAR-DIA-03336633-13
0.240
TRY-UNI-bbd40bb4-6
0.240
BEN-DND-22e6b372-3
0.239