Molecular Properties | |
SMILES: | NC(=O)C1CCN(C(=O)C(Cl)C(C(=O)Nc2ccccc2)c2cccnc2)CC1 |
MW: | 414.893 |
Fraction sp3: | 0.33 |
HBA: | 4 |
HBD: | 2 |
Rotatable Bonds: | 6 |
TPSA: | 105.39 |
cLogP: | 2.1352 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✔️ |
secondary_halide_sulfate
Beta halo carbonyl
BEN-DND-031a96cc-2
0.506
BEN-DND-031a96cc-7
0.432
AAR-POS-0daf6b7e-32
0.423
BEN-DND-031a96cc-1
0.421
BEN-DND-031a96cc-3
0.368
MAK-UNK-10799360-25
0.356
RAL-MED-9a5eb9cb-9
0.330
LON-WEI-120e5cf5-11
0.330
MAR-TRE-3e4e6814-54
0.327
ALP-POS-02c6a514-56
0.324
LON-WEI-120e5cf5-15
0.322
MAR-TRE-6a44bbf2-86
0.322
JAG-SYN-9c2cd0bd-7
0.315
JAG-SYN-9c2cd0bd-8
0.315
MAR-TRE-2fd8122f-90
0.309
SIM-SYN-a98e6a07-2
0.309
AAR-POS-d2a4d1df-11
0.309
JAG-SYN-9c2cd0bd-3
0.307
MAK-UNK-a7b37c5e-1
0.307
JOH-IMS-62aeb97d-3
0.307
BEN-DND-031a96cc-8
0.306
NAU-LAT-64f4b287-10
0.305
MAR-TRE-fd17a9b8-3
0.301
MAK-UNK-10799360-24
0.296
SIM-SYN-a98e6a07-1
0.296
JAG-SYN-9c2cd0bd-4
0.295
JAG-SYN-9c2cd0bd-9
0.295
MAK-UNK-009ebe36-8
0.294
ADA-UNI-f8e79267-4
0.292
MAR-TRE-2fd8122f-16
0.290
MED-UNK-e6e8ef8a-7
0.289
MED-UNK-e6e8ef8a-1
0.289
RAL-MED-9a5eb9cb-7
0.289
MAR-TRE-f6f5f473-31
0.288
LON-WEI-b2874fec-25
0.288
MAT-POS-ea426761-92
0.284
NIR-WEI-f9286bb6-3
0.284
ADA-UNI-f8e79267-5
0.284
AUS-ARG-7cfdce8f-11
0.284
DAR-DIA-fc970077-9
0.284
WIL-UNI-5578df48-6
0.284
NIM-UNI-bb9030bf-16
0.282
LON-WEI-b8d98729-24
0.282
MAR-TRE-fd17a9b8-6
0.282
JAG-SYN-9c2cd0bd-14
0.281
KEI-TRE-d5e2018a-38
0.280
ADA-UNI-f8e79267-1
0.280
CLI-UNI-032f7715-3
0.279
PET-SGC-b0f8bd49-1
0.278
PET-SGC-d0156db4-1
0.278
DRE-WAB-ae4a693c-1
0.278
BEN-DND-362d364a-12
0.278
JAN-GHE-d851b096-2
0.277
WIL-UNI-5578df48-7
0.277
PET-UNK-ac320b15-3
0.276
PET-UNK-ac320b15-4
0.276
RAL-MED-9a5eb9cb-8
0.275
ALP-POS-780445ae-8
0.275
MAR-TRE-04c86cea-46
0.275
LON-WEI-d1c9908a-2
0.274
BEN-DND-031a96cc-4
0.274
CHR-SOS-f7373dd1-4
0.274
MAR-TRE-fd17a9b8-65
0.274
LON-WEI-adc59df6-41
0.273
ASH-UNK-40b46b30-9
0.273
LON-WEI-b8d98729-33
0.272
MAK-UNK-d1e89583-8
0.271
KAD-UNI-8a629cb0-20
0.271
BRU-LEF-cf996d6c-1
0.271
LON-WEI-adc59df6-13
0.270
LON-WEI-d1c9908a-7
0.270
ASH-UNK-40b46b30-13
0.270
ADA-UNI-f8e79267-2
0.270
JOH-IMS-62aeb97d-4
0.270
MAK-UNK-750cfbcc-1
0.269
MAR-TRE-f6f5f473-6
0.269
MAR-TRE-d0525fbf-90
0.268
ADA-UNI-f8e79267-6
0.268
CHR-SOS-f7373dd1-1
0.268
MAR-TRE-d0525fbf-64
0.267
MAR-TRE-74c6519b-51
0.267
RAL-MED-9a5eb9cb-6
0.267
LON-WEI-adc59df6-42
0.266
RED-RED-10c9212c-5
0.266
MAK-UNK-b2c98f02-5
0.266
WIL-UNI-5578df48-8
0.266
ERI-UCB-fbdd3ea1-8
0.265
MAR-TRE-67513f76-92
0.265
MAR-TRE-7f7bb9f0-18
0.265
KEI-TRE-d5e2018a-15
0.265
SAN-PRS-52b81272-2
0.264
MAR-TRE-2fd8122f-30
0.264
LON-WEI-adc59df6-44
0.264
NIR-WEI-f9286bb6-2
0.264
BAR-COM-4e090d3a-24
0.264
NAM-UNK-f7c77a48-2
0.264
LON-WEI-b8d98729-22
0.263
LON-WEI-adc59df6-5
0.263
MED-UNK-40f14d64-1
0.263
NIM-UNI-bb9030bf-1
0.263