Molecular Properties | |
SMILES: | C=COCC1CN1CC(=O)N(CNS(=O)(=O)C1CCCCC1)Cc1cc(C)on1 |
MW: | 426.539 |
Fraction sp3: | 0.68 |
HBA: | 7 |
HBD: | 1 |
Rotatable Bonds: | 11 |
TPSA: | 104.75 |
cLogP: | 1.36552 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
aziridine_diazirine
non_ring_CH2O_acetal
acyclic C=C-O
het-C-het not in ring
Three-membered heterocycle
Three-membered heterocycles
Filter10_Terminal_vinyl
Filter40_epoxide_aziridine
Filter80_Thioepoxide_aziridone
acyclic N-C-N
acyclic C=C-O
aziridine-like N in 3-membered ring
Long aliphatic chain
Hetero_hetero
AAR-POS-d2a4d1df-9
ALI-DIA-59c2fdb0-3
0.771
ALI-DIA-59c2fdb0-4
0.485
ALI-DIA-59c2fdb0-6
0.358
ALI-DIA-59c2fdb0-1
0.336
ALI-DIA-59c2fdb0-5
0.325
ALI-DIA-59c2fdb0-8
0.324
ALI-DIA-59c2fdb0-7
0.324
ALI-DIA-59c2fdb0-9
0.315
MAK-UNK-987948f6-1
0.310
AAR-POS-d2a4d1df-9
0.293
IFT-SAT-023cfffe-2
0.291
FRA-DIA-3f9ae552-3
0.285
RAF-SAT-b3ff87a1-1
0.284
DAR-DIA-37454fd7-3
0.282
TRY-UNI-9f475305-8
0.282
FRA-DIA-3f9ae552-2
0.281
FRA-DIA-3f9ae552-1
0.279
SIM-SYN-3099a863-1
0.278
PET-SGC-210d4c30-1
0.278
SIM-SYN-7db9eb24-2
0.273
TRY-UNI-9f475305-7
0.273
PET-SGC-2aaf6909-1
0.271
DAR-DIA-37454fd7-1
0.268
DAR-DIA-6a508060-14
0.264
SIM-SYN-3099a863-2
0.262
TRY-UNI-9f475305-6
0.252
DAR-DIA-37454fd7-2
0.252
IFT-SAT-023cfffe-5
0.246
DAR-DIA-6a508060-16
0.244
JAC-SHE-cfe9e938-1
0.238
BEN-DND-362d364a-10
0.222
FRA-DIA-8640f307-1
0.221
JIM-PRI-216d613d-1
0.220
JUA-UNI-a9dfaed1-1
0.219
FRA-DIA-8640f307-3
0.218
JUL-TUD-06b2044f-114
0.218
FRA-DIA-8640f307-2
0.217
SID-ELM-8b394441-18
0.215
NIM-UNI-310206f0-34
0.215
JUA-UNI-b93289a4-1
0.211
MAR-TRE-f6f5f473-28
0.210
SID-ELM-2583a2cd-4
0.209
CHO-MSK-6e55470f-2
0.209
MAR-TRE-423310b6-63
0.208
TRY-UNI-714a760b-1
0.202
MAR-TRE-a3327163-25
0.202
LON-WEI-5e7d1b3e-63
0.202
LON-WEI-4d77710c-63
0.202
ZAC-WAB-3baddbb3-1
0.202
ZAC-WAB-d55a3c2e-2
0.202
RAF-SAT-b3ff87a1-2
0.202
NIM-UNI-310206f0-19
0.200
SID-ELM-2583a2cd-15
0.200
DRR-IMP-11d47bff-1
0.200
MAR-TRE-fd17a9b8-96
0.200
DAR-DIA-eace69ff-17
0.200
BEN-VAN-d2b455e2-19
0.200
JUL-TUD-06b2044f-18
0.200
ERI-UCB-fbdd3ea1-5
0.198
NIM-NMI-8bb27a2b-1
0.198
UNK-CYC-68f84b31-7
0.198
MAR-TRE-a78003aa-52
0.198
JUA-UNI-a9dfaed1-4
0.197
MAR-TRE-0fda4e82-42
0.197
MAR-TRE-04c86cea-82
0.196
MAR-TRE-7f7bb9f0-64
0.195
MAR-TRE-67513f76-95
0.194
SID-ELM-8b394441-17
0.194
YOI-UNK-a3b34759-1
0.194
YOI-UNK-54141b3d-1
0.194
SAD-SAT-cefd50cc-2
0.194
CHA-KIN-f512e507-1
0.193
WIL-UNI-1faa9b10-41
0.193
MAR-TRE-d0525fbf-10
0.193
ROM-UNK-ef52a3c9-2
0.193
MIN-UNA-49990483-1
0.193
SID-ELM-2583a2cd-19
0.192
DAR-DIA-eace69ff-15
0.192
MAT-POS-6da3605a-1
0.192
JAG-UCB-1d922829-7
0.192
CHO-MSK-6e55470f-7
0.191
SID-ELM-2583a2cd-3
0.191
ABI-SAT-ddc50085-1
0.190
MAR-TRE-fd17a9b8-59
0.190
MAR-TRE-67513f76-96
0.190
EDJ-MED-41558c53-6
0.190
ALP-POS-df536be7-3
0.190
CHA-KIN-f512e507-2
0.190
THO-SYG-4e0386bb-2
0.190
MAR-TRE-1c920f6f-1
0.190
MAR-TRE-fd17a9b8-8
0.190
IND-SYN-2c708b29-3
0.189
RAY-UNI-5365d7e5-1
0.189
MAR-TRE-4f781e27-77
0.189
NAU-LAT-e1818702-11
0.189
CHA-KIN-cd2ef30b-1
0.189
JUL-TUD-06b2044f-17
0.189
MAR-TRE-c8530538-59
0.189
MAR-TRE-04c86cea-84
0.189
RAF-POL-950dada1-5
0.189