Molecular Properties | |
SMILES: | CC(=O)NCCNCc1cc(C#N)cnc1NC1CC1 |
MW: | 273.34 |
Fraction sp3: | 0.5 |
HBA: | 5 |
HBD: | 3 |
Rotatable Bonds: | 7 |
TPSA: | 89.84 |
cLogP: | 0.753279999999999 |
Covalent Warhead: | ✔️ |
Covalent Fragment: | ✔️ |
Aliphatic long chain
Long aliphatic chain
NIR-THE-0d6461ce-7
0.410
JAN-GHE-fd8d85a5-5
0.378
NIR-THE-0d6461ce-6
0.376
JAN-GHE-fd8d85a5-1
0.362
BRU-LEF-ae0885ba-1
0.361
DAR-DIA-fb20be43-4
0.361
PAU-UNI-52c0427f-1
0.361
JAN-UNI-2e92c4b1-5
0.350
PET-SGC-34dcf0dc-1
0.345
JAN-UNI-2e92c4b1-4
0.338
JAN-GHE-fd8d85a5-6
0.333
PET-SGC-39d74636-2
0.333
JAN-UNI-2e92c4b1-3
0.333
JAN-GHE-fd8d85a5-4
0.326
BEN-DND-362d364a-6
0.321
PET-SGC-90aed325-1
0.321
MAK-UNK-ec98eaf6-22
0.319
JAN-GHE-fd8d85a5-8
0.318
PET-SGC-9a4d8c0f-1
0.316
PET-SGC-175e168c-1
0.315
GAB-REV-df64cf17-15
0.315
TRY-UNI-1fd04853-1
0.315
MAK-UNK-ec98eaf6-37
0.312
GAB-REV-df64cf17-9
0.310
PET-SGC-0f1d26ed-1
0.306
MAR-UNI-9d4da90d-2
0.303
MED-COV-4280ac29-34
0.300
PET-SGC-f147f0b6-1
0.296
GAB-REV-df64cf17-7
0.296
JOR-UNI-61e7b1d5-1
0.292
PET-SGC-708ec5d8-1
0.291
PAU-WEI-f734c343-3
0.290
GAB-REV-df64cf17-1
0.289
BEN-DND-362d364a-3
0.288
THO-SYG-98fc3427-5
0.283
MAK-UNK-516d8086-25
0.281
TAM-UNI-d1c3dd9f-18
0.281
MAR-UNI-9d4da90d-6
0.280
SCO-VAN-260d9628-5
0.280
GAB-REV-df64cf17-18
0.280
ROB-UNI-b2e39629-10
0.280
MAR-TRE-799db12b-20
0.279
TRY-UNI-1fd04853-2
0.278
THO-SYG-98fc3427-4
0.276
SAD-SAT-cefd50cc-10
0.275
GAB-REV-df64cf17-19
0.274
MAK-UNK-516d8086-3
0.274
JOH-MEM-4bb7e4cc-1
0.271
MAT-GIT-deadff56-1
0.271
DUN-NEW-f8ce3686-12
0.271
DAR-DIA-fb20be43-17
0.270
TAT-ENA-80bfd3e5-10
0.270
MAK-UNK-516d8086-1
0.269
MAK-UNK-ec98eaf6-15
0.269
JAC-SHE-cfe9e938-1
0.268
VIK-SYN-9a3d118a-8
0.267
THO-SYG-98fc3427-7
0.266
ROB-UNI-b2e39629-8
0.266
MAK-UNK-516d8086-5
0.266
MAK-UNK-516d8086-21
0.266
GAB-REV-df64cf17-20
0.265
MAT-GIT-deadff56-3
0.265
MAK-UNK-30aad1f1-1
0.265
KIM-UNI-7d12df64-2
0.264
JOR-UNI-61e7b1d5-19
0.264
MAR-TRE-e82e6c98-78
0.264
DAR-DIA-fb20be43-3
0.264
WIL-LEE-1f71e281-1
0.264
THO-SYG-98fc3427-6
0.264
MAK-UNK-516d8086-20
0.263
MAK-UNK-516d8086-13
0.263
MAK-UNK-516d8086-19
0.260
MAK-UNK-516d8086-18
0.260
JOR-UNI-61e7b1d5-21
0.260
GAB-REV-df64cf17-13
0.258
MAK-UNK-516d8086-7
0.258
PAT-UNK-b2d83456-5
0.258
JOH-MSK-d60b0211-1
0.258
GAB-REV-df64cf17-6
0.258
JOH-UNK-14e6adc5-6
0.256
SID-ELM-433ea7f3-1
0.255
MAK-UNK-516d8086-9
0.253
GAB-REV-df64cf17-10
0.253
MAK-UNK-af83ef51-24
0.252
ROB-UNI-b2e39629-5
0.250
LIZ-THE-7023c732-2
0.250
GAB-REV-df64cf17-2
0.250
JOR-UNI-61e7b1d5-6
0.250
DAR-DIA-23aa0b97-9
0.250
JOR-UNI-61e7b1d5-23
0.248
MAK-UNK-516d8086-10
0.247
GAB-REV-df64cf17-21
0.247
IND-SYN-2c708b29-4
0.247
NIR-THE-0d6461ce-3
0.245
MAK-UNK-ec98eaf6-21
0.245
MAK-UNK-516d8086-11
0.245
BEN-DND-61647d40-21
0.244
JOR-UNI-61e7b1d5-25
0.243
JOR-UNI-61e7b1d5-13
0.243
SID-ELM-433ea7f3-2
0.243