Molecular Properties | |
SMILES: | CC(=O)NC(C(=O)NC(C#CBr)NC(=O)N(CC1C=C(C)C=N1)C(=O)Nc1ccccc1)[C@@H](C)O |
MW: | 547.41 |
Fraction sp3: | 0.35 |
HBA: | 6 |
HBD: | 5 |
Rotatable Bonds: | 8 |
TPSA: | 152.23 |
cLogP: | 1.313 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✔️ |
non_ring_acetal
het-C-het not in ring
triple bond
Filter9_metal
Filter93_acetyl_urea
acyclic N-C-N
Long aliphatic chain
Dipeptide
geminal_amines
MAT-CRI-83f800fc-2
0.656
MAT-POS-59e2c5d7-1
0.295
AAR-POS-d2a4d1df-42
0.295
DAR-DIA-fc970077-9
0.284
SIM-SYN-a98e6a07-4
0.277
MAK-UNK-1bb0b7ee-7
0.262
MAK-UNK-a7992eb3-6
0.258
MAK-UNK-1bb0b7ee-3
0.256
MAK-UNK-c44f4be0-7
0.254
MAX-MCD-16e3709a-1
0.250
MAK-UNK-a7992eb3-27
0.248
JOH-UNI-c7afdb96-12
0.245
MAK-UNK-a7992eb3-21
0.242
MAK-UNK-1bb0b7ee-13
0.242
DRE-WAB-9b73098a-1
0.240
SIM-SYN-a98e6a07-2
0.236
TRY-UNI-714a760b-4
0.232
ALE-HEI-f28a35b5-1
0.232
MAK-UNK-a7992eb3-29
0.231
WIL-UNI-5578df48-8
0.231
AAR-UNI-c25c2f1e-79
0.231
LAU-FAC-e2c8b4ad-1
0.229
MAR-TRE-74c6519b-52
0.229
MAK-UNK-1bb0b7ee-14
0.229
NIC-BIO-3276ca7f-3
0.229
JOH-SUS-bab12148-1
0.228
MAR-TRE-4f781e27-49
0.228
NIC-BIO-b40446ce-1
0.227
MAK-UNK-c44f4be0-5
0.225
JUS-UNI-57125a42-1
0.224
NIC-BIO-3276ca7f-1
0.224
LAU-FAC-8471e121-1
0.223
MAK-UNK-a7992eb3-3
0.223
MAT-POS-590ac91e-13
0.222
WIL-UNI-5578df48-5
0.222
AAR-UNI-c25c2f1e-33
0.222
WAR-XCH-bdd24732-43
0.221
MAK-UNK-c44f4be0-2
0.220
PET-SGC-0f1d26ed-1
0.220
WIL-UNI-5578df48-6
0.220
SID-ELM-2583a2cd-7
0.220
NIC-BIO-3276ca7f-2
0.219
JOH-UNI-c7afdb96-4
0.219
HAN-NEW-5f56c3bc-1
0.218
JOH-UNI-c7afdb96-3
0.218
MAK-UNK-a7992eb3-14
0.218
WIL-UNI-5578df48-7
0.217
CHR-SOS-7098f804-9
0.216
MAR-TRE-6a44bbf2-86
0.216
LON-WEI-120e5cf5-15
0.216
MAK-UNK-129dcd6f-18
0.216
GIA-UNK-3f36037a-7
0.215
PET-SGC-0f1d26ed-2
0.215
MAK-UNK-1bb0b7ee-10
0.215
AAR-UNI-c25c2f1e-100
0.215
MAR-TRE-dab8f6ea-3
0.215
MAK-UNK-129dcd6f-15
0.214
MAR-TRE-e86a56b5-66
0.214
WIL-UNI-5578df48-4
0.213
MAK-UNK-129dcd6f-8
0.212
MAK-UNK-129dcd6f-17
0.212
MAK-UNK-c44f4be0-10
0.212
JAG-SYN-9c2cd0bd-8
0.212
ADA-UNI-f8e79267-6
0.211
AAR-UNI-c25c2f1e-45
0.211
MAK-UNK-c44f4be0-1
0.211
BEN-DND-031a96cc-1
0.210
MAK-UNK-129dcd6f-6
0.210
SID-ELM-8b394441-6
0.210
AAR-POS-d2a4d1df-16
0.210
SID-ELM-b654bfa2-2
0.210
TAT-ENA-80bfd3e5-23
0.208
MAK-UNK-a7992eb3-30
0.208
MIC-SGC-657978c3-1
0.207
CHR-SOS-7098f804-8
0.206
JAG-SYN-9c2cd0bd-9
0.206
JAG-SYN-9c2cd0bd-4
0.206
BEN-DND-93268d01-14
0.206
AAR-UNI-c25c2f1e-16
0.206
SID-ELM-8b394441-7
0.206
MAR-TRE-f6f5f473-80
0.205
MAR-TRE-9c797165-24
0.205
MAK-UNK-a7992eb3-28
0.205
SAD-SAT-6b5a89f0-8
0.205
MAK-UNK-a7992eb3-26
0.205
BEN-DND-fa51d92c-7
0.204
ANT-OPE-8e6e7f4d-1
0.204
TRY-UNI-714a760b-8
0.204
DAR-DIA-fc970077-14
0.204
BEN-DND-031a96cc-5
0.204
SID-ELM-2583a2cd-14
0.204
BAR-COM-0f94fc3d-7
0.203
NIC-BIO-3276ca7f-4
0.203
NIC-BIO-b40446ce-2
0.203
BEN-DND-f6031113-7
0.203
GIA-UNK-3f36037a-4
0.202
ERI-WAB-212bafa6-1
0.202
AHN-SAT-202241f6-1
0.202
TRY-UNI-714a760b-17
0.202
SID-ELM-2583a2cd-9
0.202