Molecular Properties | |
SMILES: | O=C(CCl)N1CCN(Cc2cccs2)CC1C1CCCNC1Cl |
MW: | 376.353 |
Fraction sp3: | 0.69 |
HBA: | 4 |
HBD: | 1 |
Rotatable Bonds: | 4 |
TPSA: | 35.58 |
cLogP: | 2.5642 |
Covalent Warhead: | ✔️ |
Covalent Fragment: | ✔️ |
alpha_halo_amine
alpha_halo_heteroatom
secondary_halide_sulfate
Filter52_NC_haloamine
N-C-Hal or cyano methyl
Alkyl Halide
AAR-POS-0daf6b7e-17
0.429
LON-WEI-8f408cad-5
0.429
MAK-UNK-b1d4dcd7-10
0.410
MAK-UNK-3f402c2b-26
0.360
MAK-UNK-6435e6c2-2
0.359
MAK-UNK-10dfa458-2
0.358
MAK-UNK-b1d4dcd7-5
0.350
MAK-UNK-b1d4dcd7-11
0.340
MAK-UNK-10dfa458-21
0.337
DAN-LON-a5fc619e-4
0.337
MAK-UNK-b1d4dcd7-4
0.330
SAD-SAT-1f400d17-8
0.315
JOH-UNI-27ac80fd-29
0.308
MED-COV-4280ac29-13
0.308
MAK-UNK-b1d4dcd7-9
0.296
MAK-UNK-b1d4dcd7-7
0.292
DAN-LON-a5fc619e-10
0.289
TIM-UNK-6bd61028-1
0.289
DAN-LON-a5fc619e-5
0.283
MAK-UNK-3f402c2b-25
0.281
MAK-UNK-987948f6-15
0.281
MAK-UNK-f983951f-12
0.280
DAN-LON-a5fc619e-9
0.280
SEA-TRI-8252c13b-1
0.280
MAK-UNK-987948f6-9
0.280
SAD-SAT-f2e2579e-8
0.279
MAK-UNK-b1d4dcd7-2
0.278
MED-COV-4280ac29-2
0.277
MAK-UNK-902cc841-1
0.272
MAK-UNK-b1d4dcd7-3
0.271
BEN-DND-76ad4ac9-13
0.266
BEN-DND-03406596-5
0.266
MAK-UNK-3f402c2b-1
0.266
MAK-UNK-987948f6-8
0.265
MAK-UNK-ec98eaf6-45
0.265
AAR-POS-0daf6b7e-2
0.264
NAU-LAT-64f4b287-3
0.263
MED-COV-4280ac29-8
0.263
MED-COV-4280ac29-25
0.263
AAR-POS-d2a4d1df-22
0.261
JOH-UNI-27ac80fd-23
0.261
AAR-POS-0daf6b7e-12
0.261
JOH-UNI-0e1753c1-3
0.261
MED-COV-4280ac29-15
0.261
AAR-POS-d2a4d1df-35
0.261
HYO-UNK-49a60884-1
0.261
LON-WEI-8f408cad-3
0.261
MAR-TRE-6a44bbf2-52
0.261
NEH-REV-107bcf72-4
0.260
MIH-UNI-e573136b-3
0.259
BEN-DND-76ad4ac9-1
0.258
MAK-UNK-69bf97dd-10
0.257
AAR-POS-0daf6b7e-16
0.256
TAT-ENA-80bfd3e5-20
0.255
AAR-POS-d2a4d1df-41
0.255
MAK-UNK-7c9d1431-24
0.250
DAN-LON-a5fc619e-2
0.250
DRR-IMP-38dce17f-3
0.250
MAK-UNK-b1d4dcd7-1
0.250
TAM-UNI-d1c3dd9f-15
0.250
MIH-UNI-e573136b-1
0.248
AVI-UNI-70b60925-1
0.248
MAK-UNK-5d2caa6f-7
0.248
GIA-UNK-20b63697-9
0.248
SAD-SAT-c989feaa-5
0.248
JOK-SYG-18591e8f-1
0.247
MAK-UNK-212f693e-11
0.247
DRR-IMP-38dce17f-4
0.247
MAR-TRE-f6f5f473-15
0.246
JOH-UNI-0e1753c1-5
0.245
DAN-LON-a5fc619e-3
0.245
SAD-SAT-2fd372d1-1
0.244
DRR-IMP-38dce17f-6
0.244
SAD-SAT-9a6c5cf3-3
0.243
MAK-UNK-e05327b2-1
0.243
DAN-LON-a5fc619e-8
0.242
MAK-UNK-3f402c2b-7
0.242
MAK-UNK-c74072e5-1
0.241
MIH-UNI-e573136b-2
0.241
PAU-WEI-c6d65c11-1
0.240
MAK-UNK-ec98eaf6-44
0.240
MAK-UNK-212f693e-8
0.239
LON-WEI-8f408cad-7
0.239
AAR-POS-0daf6b7e-13
0.239
MAK-UNK-176ca439-4
0.239
MAK-UNK-3c359d2a-1
0.239
DUN-NEW-f8ce3686-2
0.238
TAM-UNI-d1c3dd9f-9
0.238
SAD-SAT-c989feaa-3
0.238
DAN-LON-a5fc619e-1
0.237
DOU-UNK-b5326f8f-8
0.237
DRR-IMP-38dce17f-7
0.236
MAK-UNK-6ca90168-14
0.236
MAK-UNK-7c9d1431-28
0.236
MAK-UNK-e4a48a85-2
0.235
MAR-TRE-04c86cea-23
0.235
GIA-UNK-20b63697-2
0.235
MAC-MCD-4707377b-1
0.235
GIA-UNK-20b63697-4
0.235
SAD-SAT-c989feaa-4
0.235