Molecular Properties | |
SMILES: | NCCC(CCl)C(=O)c1ccc2c(c1)[nH]c1cc(NC(=O)C3CCN(C(=O)CCl)CC3)ccc12 |
MW: | 502.15 |
Fraction sp3: | 0.4 |
HBA: | 4 |
HBD: | 3 |
Rotatable Bonds: | 8 |
TPSA: | 108.29 |
cLogP: | 4.12 |
Covalent Warhead: | ✔️ |
Covalent Fragment: | ✗ |
Ketone
Beta halo carbonyl
Alkyl Halide
AAR-POS-d2a4d1df-2
LON-WEI-120e5cf5-9
0.674
LON-WEI-120e5cf5-20
0.459
LON-WEI-120e5cf5-19
0.451
LON-WEI-120e5cf5-10
0.448
MAK-UNK-5d2caa6f-14
0.433
LON-WEI-120e5cf5-15
0.430
MAR-TRE-6a44bbf2-86
0.430
LON-WEI-120e5cf5-4
0.421
LON-WEI-120e5cf5-2
0.420
LON-WEI-120e5cf5-11
0.418
LON-WEI-120e5cf5-3
0.413
LON-WEI-120e5cf5-1
0.400
AAR-POS-5507155c-2
0.400
AAR-POS-f650c5f2-4
0.400
LON-WEI-120e5cf5-17
0.400
LON-WEI-120e5cf5-6
0.385
MAR-TRE-6a44bbf2-15
0.370
AAR-POS-0daf6b7e-6
0.370
LON-WEI-120e5cf5-18
0.369
LON-WEI-120e5cf5-14
0.366
LON-WEI-120e5cf5-13
0.365
MAK-UNK-a7992eb3-7
0.363
LON-WEI-120e5cf5-16
0.362
MAK-UNK-c97f7c8f-1
0.362
LON-WEI-120e5cf5-21
0.361
LON-WEI-120e5cf5-12
0.360
MAK-UNK-c97f7c8f-2
0.354
MAK-UNK-69bf97dd-4
0.346
MAK-UNK-3d7e3904-3
0.343
MAK-UNK-3d7e3904-2
0.343
MED-COV-4280ac29-17
0.342
MAK-UNK-a7992eb3-8
0.340
SAD-SAT-29425be4-29
0.336
MAK-UNK-a7992eb3-1
0.336
LON-WEI-120e5cf5-7
0.330
BEN-DND-76ad4ac9-4
0.330
MAK-UNK-750cfbcc-2
0.321
SAD-SAT-29425be4-12
0.321
SAD-SAT-29425be4-19
0.320
SAD-SAT-29425be4-13
0.320
SAD-SAT-29425be4-14
0.320
JAG-SYN-9c2cd0bd-8
0.316
SAD-SAT-29425be4-23
0.314
MAK-UNK-a7992eb3-9
0.313
SAD-SAT-29425be4-9
0.312
SAD-SAT-29425be4-15
0.311
SAD-SAT-29425be4-20
0.311
MAK-UNK-69bf97dd-8
0.308
SAD-SAT-29425be4-28
0.308
MAK-UNK-3d7e3904-1
0.307
MAK-UNK-69bf97dd-5
0.306
SAD-SAT-29425be4-10
0.306
SAD-SAT-29425be4-3
0.305
MAK-UNK-a7992eb3-4
0.302
YOI-UNK-12211982-6
0.301
YOI-UNK-a533afbc-6
0.301
SAD-SAT-29425be4-25
0.301
MAK-UNK-69bf97dd-10
0.301
MAK-UNK-a7992eb3-5
0.298
MAK-UNK-704ed37c-5
0.297
NIR-THE-0d6461ce-1
0.296
MAK-UNK-69bf97dd-2
0.296
MAK-UNK-a7992eb3-2
0.295
MAK-UNK-212f693e-13
0.295
MAK-UNK-69bf97dd-7
0.291
MAK-UNK-a7992eb3-6
0.290
MAK-UNK-a7992eb3-3
0.290
MAK-UNK-750cfbcc-1
0.289
BEN-DND-031a96cc-1
0.288
MAK-UNK-69bf97dd-9
0.287
YOI-UNK-a533afbc-1
0.287
SAD-SAT-29425be4-8
0.287
YOI-UNK-15f562e8-1
0.287
YOI-UNK-12211982-1
0.287
MAK-UNK-69bf97dd-1
0.286
MAR-TRE-6a44bbf2-47
0.286
DRR-IMP-db50bf6e-1
0.286
MAK-UNK-69bf97dd-6
0.283
SAD-SAT-29425be4-22
0.283
SAD-SAT-29425be4-6
0.283
NIR-THE-0d6461ce-9
0.283
LON-WEI-120e5cf5-5
0.278
GIA-UNK-a79af1bc-1
0.278
SAD-SAT-29425be4-4
0.278
NIR-THE-0d6461ce-5
0.278
MAK-UNK-5d2caa6f-17
0.277
MAK-UNK-704ed37c-6
0.277
JAG-SYN-9c2cd0bd-7
0.276
SAD-SAT-29425be4-5
0.275
MAT-POS-162a9720-4
0.275
MAK-UNK-5d2caa6f-16
0.275
MAK-UNK-69bf97dd-3
0.274
MAK-UNK-704ed37c-9
0.274
SAD-SAT-89668ff1-3
0.273
BEN-DND-76ad4ac9-7
0.273
DAN-MCD-c163c0bb-1
0.272
MAR-TRE-6a44bbf2-3
0.272
JAG-SYN-9c2cd0bd-4
0.271
JAG-SYN-9c2cd0bd-9
0.271
AAR-POS-0daf6b7e-5
0.271