Molecular Properties | |
SMILES: | O=C1NCCC1=CC(=O)N1Cc2ccccc2[C@H](c2cccc(Cl)c2)C1 |
MW: | 366.848 |
Fraction sp3: | 0.24 |
HBA: | 2 |
HBD: | 1 |
Rotatable Bonds: | 2 |
TPSA: | 49.41 |
cLogP: | 3.2604 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✔️ |
Activated double bonds (2)
vinyl michael acceptor1
AAR-POS-0daf6b7e-14
RAI-NOV-a7d52b4a-2
0.737
RAI-NOV-a7d52b4a-3
0.581
REN-UFA-aaaed2d6-1
0.424
NIR-THE-c331be7a-1
0.411
NIR-THE-c331be7a-2
0.402
NIR-THE-c331be7a-6
0.396
DAR-DIA-caba39e3-1
0.396
RAI-NOV-a7d52b4a-5
0.390
REN-UFA-aaaed2d6-4
0.380
AAR-POS-0daf6b7e-14
0.379
DAR-DIA-caba39e3-2
0.379
RAI-NOV-a7d52b4a-4
0.369
SEA-TRI-078a8df3-1
0.366
JAR-IMP-ed466bb3-3
0.354
JAR-IMP-ed466bb3-8
0.351
SAD-SAT-1f400d17-9
0.343
REN-UFA-aaaed2d6-2
0.340
TAM-UNI-d1c3dd9f-7
0.339
REN-UFA-aaaed2d6-3
0.333
JAR-IMP-ed466bb3-4
0.330
JAR-IMP-ed466bb3-7
0.330
RAI-NOV-2f6a9876-6
0.327
JAR-IMP-ed466bb3-13
0.327
SEA-TRI-fac72a44-1
0.322
NIR-THE-c331be7a-5
0.321
MIH-UNI-e573136b-12
0.321
TAM-UNI-d1c3dd9f-3
0.321
DAV-CRI-3fe943ba-1
0.321
DAV-CRI-3fe943ba-2
0.318
MAT-POS-7174c657-3
0.316
TAM-UNI-d1c3dd9f-8
0.315
REN-UFA-aaaed2d6-6
0.314
REN-UFA-aaaed2d6-5
0.314
PET-UNK-eda34f30-1
0.313
DAR-DIA-caba39e3-8
0.311
PET-UNK-4dc48bbe-1
0.309
VLA-UCB-1dbca3b4-7
0.307
DAV-CRI-1c77f7a9-4
0.306
JAR-IMP-ed466bb3-2
0.304
VLA-UCB-1dbca3b4-18
0.302
PET-UNK-abc197b8-1
0.302
TAM-UNI-d1c3dd9f-11
0.299
MIH-UNI-e573136b-9
0.296
NIR-THE-c331be7a-4
0.296
DOU-UNK-b5326f8f-14
0.292
MAK-UNK-702fb7d3-13
0.292
JAR-IMP-ed466bb3-6
0.291
DAR-DIA-caba39e3-9
0.287
JAR-IMP-ed466bb3-1
0.287
DAR-DIA-caba39e3-7
0.286
IND-SYN-6c8299e8-3
0.286
MIH-UNI-e573136b-10
0.286
VLA-UCB-eb340134-1
0.284
DAR-DIA-f6ee7aeb-1
0.283
TAM-UNI-d1c3dd9f-10
0.282
JAR-IMP-ed466bb3-16
0.282
VLA-UCB-1dbca3b4-4
0.280
VLA-UCB-eb340134-3
0.279
PET-UNK-7a31b064-3
0.279
PET-UNK-67cd1298-1
0.279
PET-UNK-7b413b46-1
0.278
PET-UNK-7b413b46-5
0.278
EDJ-MED-e66f2cc5-1
0.277
PET-UNK-7b413b46-2
0.276
PET-UNK-7b413b46-6
0.276
RAV-REL-e0cd5b56-1
0.276
RUB-POS-1325a9ea-7
0.275
PET-UNK-7a31b064-5
0.275
JAR-IMP-ed466bb3-12
0.274
PET-UNK-7b413b46-4
0.273
PET-UNK-7b413b46-8
0.273
PET-UNK-3e354a91-1
0.273
MIC-UNK-50cce87d-9
0.273
PET-UNK-5ddd54c7-2
0.273
PET-UNK-7a31b064-4
0.271
PET-UNK-7a31b064-6
0.269
DAR-DIA-caba39e3-5
0.269
MIC-UNK-50cce87d-5
0.269
JAR-IMP-ed466bb3-9
0.269
DAR-DIA-caba39e3-3
0.268
DAV-SYG-f22c749d-4
0.266
PET-UNK-689df078-1
0.266
VLA-UCB-1dbca3b4-10
0.266
VLA-UCB-53bdeed6-1
0.265
MAK-UNK-702fb7d3-3
0.265
MAK-UNK-702fb7d3-18
0.265
JAR-IMP-ed466bb3-5
0.264
NAM-UNK-f7c77a48-3
0.264
JAN-LUN-04aedcc0-6
0.264
DAR-DIA-caba39e3-12
0.262
EDG-MED-5d232de5-8
0.262
GIA-UNK-80c9bc96-1
0.262
PET-UNK-c9c1e0d8-4
0.262
EDG-MED-5d232de5-7
0.262
JAR-IMP-ed466bb3-17
0.261
PET-UNK-fcd64629-1
0.260
VLA-UCB-1dbca3b4-5
0.260
NAU-LAT-56d5284e-2
0.259
MAK-UNK-702fb7d3-20
0.259
PET-UNK-7b413b46-7
0.259