Molecular Properties | |
SMILES: | CN1CCC(OCC(=O)Nc2ccncc2CNC(=O)NC2CC2)CC1 |
MW: | 361.446 |
Fraction sp3: | 0.61 |
HBA: | 5 |
HBD: | 3 |
Rotatable Bonds: | 7 |
TPSA: | 95.59 |
cLogP: | 1.0925 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
SIM-DEM-2843056b-4
0.639
SIM-DEM-2843056b-5
0.580
SIM-DEM-2843056b-3
0.360
DAR-DIA-03336633-6
0.343
SIM-DEM-2843056b-6
0.324
SIM-DEM-1d7050d3-1
0.323
ALP-UNI-0676e700-30
0.318
SIM-DEM-2843056b-1
0.311
LON-WEI-af038623-1
0.307
SIM-DEM-2d7ee9fd-1
0.304
PET-SGC-c429dc17-1
0.303
CES-WAB-18e74d70-1
0.303
DAR-DIA-03336633-2
0.302
MAK-UNK-f2409524-15
0.301
DAR-DIA-03336633-7
0.296
NIC-BIO-25446079-3
0.293
DAR-DIA-03336633-5
0.290
MAK-UNK-f2409524-32
0.288
MAK-UNK-f2409524-33
0.287
MAT-POS-590ac91e-24
0.283
MAT-POS-590ac91e-10
0.283
DAR-DIA-03336633-12
0.277
NAU-LAT-3f5f3993-2
0.277
BEN-DND-6de5dfa0-14
0.276
DAR-DIA-03336633-1
0.275
HAN-NEW-5f56c3bc-3
0.275
FRA-FAC-9ed5a63a-3
0.275
CHA-KIN-ceadbd93-6
0.272
BEN-DND-09b88bf4-5
0.272
BEN-DND-93268d01-9
0.272
BEN-DND-6de5dfa0-5
0.271
AAR-UNI-c25c2f1e-38
0.269
NJA-MAN-b9fb953f-3
0.269
MAK-UNK-f2409524-31
0.266
DAR-DIA-03336633-13
0.266
DAR-DIA-03336633-8
0.266
SIM-SYN-a98e6a07-4
0.265
MAK-UNK-f2409524-16
0.265
MAK-UNK-f2409524-18
0.264
EDJ-MED-3c65e9ce-4
0.263
NIC-UNI-f08e2453-2
0.263
ALE-HEI-f28a35b5-7
0.261
TRY-UNI-714a760b-11
0.261
MAK-UNK-f2409524-34
0.259
DAR-DIA-03336633-3
0.259
SIM-SYN-a98e6a07-2
0.257
BAR-COM-0f94fc3d-26
0.257
BEN-DND-6de5dfa0-21
0.255
MAK-UNK-f2409524-22
0.255
MAR-TRE-7f7bb9f0-68
0.255
MAK-UNK-f2409524-26
0.255
SIM-DEM-2843056b-7
0.255
ERI-UCB-fbdd3ea1-8
0.254
MAK-UNK-f2409524-2
0.252
DAR-DIA-23e5a6a0-30
0.252
PET-SGC-276eba5a-1
0.252
MAK-UNK-f2409524-36
0.248
DAR-DIA-23e5a6a0-24
0.248
MAR-TRE-799db12b-51
0.248
SIM-DEM-4fb93ec7-1
0.248
MAK-UNK-f2409524-19
0.248
CHA-KIN-ceadbd93-1
0.247
MAT-POS-590ac91e-7
0.247
AAR-POS-d2a4d1df-12
0.247
MAT-POS-590ac91e-9
0.247
DAR-DIA-23e5a6a0-26
0.246
MIH-UNI-6b9ca91a-3
0.245
MAR-TRE-9c797165-24
0.245
MAK-UNK-f2409524-27
0.245
SAM-UNK-2684b532-8
0.245
MAK-UNK-f2409524-20
0.245
ALP-POS-95b75b4d-4
0.245
DAR-DIA-0cde14eb-64
0.245
MAK-UNK-f2409524-24
0.243
BAR-COM-0f94fc3d-11
0.243
BAR-COM-4e090d3a-66
0.243
AAR-UNI-c25c2f1e-3
0.243
DAR-DIA-0cde14eb-63
0.243
MAK-UNK-f2409524-35
0.242
BAR-COM-0f94fc3d-34
0.242
BEN-DND-09b88bf4-4
0.242
MAT-POS-590ac91e-25
0.242
BEN-DND-6de5dfa0-4
0.242
NIR-THE-b7e8e081-1
0.242
WIL-UNI-5578df48-10
0.242
DAR-DIA-03336633-4
0.242
MAT-POS-044491d2-2
0.241
DAR-DIA-03336633-10
0.241
DOU-UNK-b5326f8f-18
0.241
SAM-UNK-2684b532-9
0.241
EDG-MED-0da5ad92-8
0.240
TRY-UNI-2eddb1ff-2
0.240
SAD-SAT-689b7d5a-9
0.240
ALE-HEI-f28a35b5-17
0.239
SCO-VAN-260d9628-1
0.239
MAT-POS-90fd5f68-26
0.239
DAR-DIA-0cde14eb-18
0.239
MAT-POS-f42f3716-1
0.239
JUL-TUD-06b2044f-129
0.239
NAT-WAB-78d8bb1c-2
0.239