Molecular Properties | |
SMILES: | CN(C)C(OCCN(C(=O)C1CCSc2ccc(Cl)cc21)c1cccnc1)C1CCC1 |
MW: | 459.17 |
Fraction sp3: | 0.5 |
HBA: | 5 |
HBD: | 0 |
Rotatable Bonds: | 8 |
TPSA: | 45.67 |
cLogP: | 5.05 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
non_ring_acetal
het-C-het not in ring
Long aliphatic chain
JAG-UCB-a3ef7265-20
MAK-UNK-d508046f-17
0.795
MAK-UNK-d508046f-15
0.768
MAK-UNK-d508046f-16
0.734
MAK-UNK-d508046f-7
0.722
MAK-UNK-d508046f-5
0.680
MAK-UNK-d508046f-18
0.667
MAK-UNK-d508046f-2
0.657
MAK-UNK-d508046f-20
0.657
MAK-UNK-d508046f-13
0.657
MAK-UNK-d508046f-9
0.653
MAK-UNK-d508046f-14
0.646
MAK-UNK-d508046f-11
0.641
MAK-UNK-d508046f-4
0.636
MAK-UNK-d508046f-19
0.634
MAK-UNK-d508046f-1
0.631
MAK-UNK-d508046f-8
0.627
MAK-UNK-d508046f-10
0.617
MAK-UNK-d508046f-3
0.615
MAK-UNK-d508046f-12
0.584
MAT-POS-78e1d523-1
0.342
JAN-GHE-83b26c96-16
0.292
JOR-UNI-2fc98d0b-8
0.288
JOR-UNI-2fc98d0b-12
0.282
THO-SYG-f9b2970d-8
0.273
JOR-UNI-2fc98d0b-15
0.270
SIM-SYN-a98e6a07-2
0.270
EMI-TUK-b780fc43-2
0.270
JOR-UNI-2fc98d0b-17
0.269
JOR-UNI-2fc98d0b-2
0.265
JOR-UNI-2fc98d0b-14
0.264
JOR-UNI-2fc98d0b-13
0.264
JOR-UNI-2fc98d0b-16
0.263
THO-SYG-f9b2970d-7
0.260
JOR-UNI-2fc98d0b-3
0.258
JOR-UNI-2fc98d0b-11
0.258
JAN-GHE-f4ca5a00-11
0.256
THO-SYG-f9b2970d-3
0.256
SEA-TRI-8ad086cf-1
0.256
ERI-UCB-ce40166b-23
0.254
JOR-UNI-2fc98d0b-10
0.254
SIM-SYN-a98e6a07-3
0.252
KEI-TRE-d5e2018a-76
0.250
THO-SYG-f9b2970d-4
0.250
JOH-UNI-21fd6073-3
0.248
MAT-POS-e69ad64a-1
0.248
RAL-THA-9041a04d-4
0.248
MAT-POS-a54ce14d-1
0.248
JOR-UNI-2fc98d0b-5
0.248
JOR-UNI-2fc98d0b-4
0.248
MIC-SGC-657978c3-6
0.248
MAK-UNK-8fdbca50-30
0.246
DAR-DIA-bd041b9b-22
0.246
JUL-TUD-06b2044f-90
0.246
JOR-UNI-61e7b1d5-20
0.246
EDG-MED-fe7487f8-4
0.246
RAL-THA-5ed3c24e-1
0.246
JOR-UNI-61e7b1d5-9
0.246
DAR-DIA-6a508060-14
0.246
MIC-SGC-657978c3-7
0.245
JOR-UNI-61e7b1d5-18
0.244
JOR-UNI-2fc98d0b-6
0.244
EDJ-MED-fb79a796-1
0.242
LON-WEI-0a73fcb8-1
0.242
BEN-BAS-edf2ae6d-1
0.241
DAR-DIA-5ff57136-19
0.241
JOR-UNI-2fc98d0b-9
0.240
MAR-TRE-4b834d9a-79
0.240
LON-WEI-0a73fcb8-2
0.240
RAL-THA-5ed3c24e-2
0.240
ADA-UNI-f8e79267-10
0.239
MIC-SGC-657978c3-5
0.239
MAK-UNK-8fdbca50-16
0.238
RAL-THA-3d7a794f-3
0.238
JOR-UNI-2fc98d0b-1
0.238
RAL-THA-3d7a794f-2
0.238
JOH-UNI-ededfdb6-7
0.237
KEI-TRE-d5e2018a-16
0.237
DAR-DIA-b4e9dd8d-5
0.237
DAR-DIA-b4e9dd8d-2
0.237
DAR-DIA-b4e9dd8d-4
0.237
EDJ-MED-28b38b9b-2
0.237
KEI-TRE-d5e2018a-39
0.236
MAK-UNK-83e0a0b4-3
0.236
DAR-DIA-5ff57136-13
0.235
VLA-UNK-4b5c0188-1
0.235
MIC-UNK-8686cf1d-4
0.234
KIM-UNI-7d12df64-4
0.234
MIC-UNK-8686cf1d-3
0.234
MAT-POS-136e7878-1
0.234
MAT-POS-4223bc15-24
0.233
KEI-TRE-d5e2018a-19
0.233
PET-UNK-e8c7a26f-2
0.232
DAR-DIA-5ff57136-9
0.232
MAT-POS-9db1e783-3
0.232
MIC-SGC-657978c3-8
0.231
WIL-UNI-5578df48-8
0.231
ADA-UNI-f8e79267-7
0.231
MAT-POS-4223bc15-28
0.231
VLA-UNK-5c5a631c-2
0.231
KEI-TRE-d5e2018a-31
0.231