Molecular Properties | |
SMILES: | CN1CCN(CCC(=O)Nc2cccnc2CNC(=O)NC2CCCC2)CC1 |
MW: | 388.516 |
Fraction sp3: | 0.65 |
HBA: | 5 |
HBD: | 3 |
Rotatable Bonds: | 7 |
TPSA: | 89.6 |
cLogP: | 1.3994 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
SIM-DEM-2843056b-3
0.903
SIM-DEM-2843056b-1
0.728
SIM-DEM-2843056b-7
0.716
SIM-DEM-2843056b-5
0.591
SIM-DEM-1d7050d3-1
0.535
SIM-DEM-2843056b-4
0.522
DAR-DIA-03336633-6
0.404
MAR-TRE-04c86cea-68
0.347
NIC-UNI-f08e2453-2
0.343
MAR-TRE-f6f5f473-35
0.327
SIM-DEM-2843056b-2
0.324
MAR-TRE-3159af1a-73
0.317
AAR-UNI-c25c2f1e-3
0.316
BEN-DND-93268d01-9
0.311
BEN-DND-09b88bf4-5
0.311
NIC-BIO-25446079-3
0.303
MAR-TRE-67513f76-24
0.303
MAR-TRE-3159af1a-49
0.298
DAR-DIA-03336633-12
0.297
MAR-TRE-74c6519b-3
0.290
MAK-UNK-f2409524-34
0.289
IND-SYN-6c8299e8-4
0.289
PET-SGC-c429dc17-1
0.287
CES-WAB-18e74d70-1
0.287
DAR-DIA-03336633-5
0.287
MAK-UNK-f2409524-15
0.286
AAR-POS-d2a4d1df-12
0.286
TRY-UNI-714a760b-11
0.286
ALE-HEI-f28a35b5-7
0.286
JUL-TUD-06b2044f-157
0.286
MAK-UNK-f2409524-33
0.284
MAK-UNK-f2409524-14
0.283
SAD-SAT-135344c3-9
0.283
DAR-DIA-03336633-7
0.282
SID-ELM-8b394441-2
0.280
SID-ELM-8b394441-4
0.280
ALE-HEI-f28a35b5-8
0.278
DAR-DIA-03336633-2
0.275
DAR-DIA-03336633-13
0.275
MAK-UNK-f2409524-16
0.274
AAR-UNI-c25c2f1e-69
0.274
MAK-UNK-f2409524-18
0.274
BEN-DND-6de5dfa0-14
0.273
MED-UNK-e6e8ef8a-8
0.271
MAR-TRE-3e4e6814-82
0.270
MAK-UNK-f2409524-35
0.269
BEN-DND-6de5dfa0-5
0.268
MAR-TRE-f6f5f473-70
0.268
TAT-ENA-80bfd3e5-19
0.267
MAR-TRE-7f7bb9f0-96
0.264
MAR-TRE-3e4e6814-22
0.264
AAR-POS-d2a4d1df-20
0.263
MAR-TRE-3e4e6814-75
0.262
HAN-NEW-5f56c3bc-3
0.261
DAR-DIA-03336633-1
0.261
MAR-TRE-f6f5f473-27
0.261
MAR-TRE-14ce9fd6-1
0.260
MAR-TRE-3e4e6814-81
0.260
EDJ-MED-54fbebd8-2
0.259
LON-WEI-5e7d1b3e-27
0.257
LON-WEI-4d77710c-27
0.257
MAR-TRE-3159af1a-84
0.257
MAR-TRE-74c6519b-71
0.257
BEN-DND-93268d01-11
0.255
MAK-UNK-f2409524-3
0.255
MAR-TRE-3e4e6814-41
0.255
LON-WEI-af038623-1
0.255
SKY-OHS-b36f3c04-1
0.255
MAR-TRE-f6f5f473-54
0.254
SIM-DEM-2d7ee9fd-1
0.252
MAR-TRE-a9136c7b-11
0.252
MAK-UNK-f2409524-31
0.252
MAK-UNK-f2409524-32
0.252
SID-ELM-1f105489-9
0.250
TRI-UNI-97428359-2
0.250
MAK-UNK-f2409524-28
0.250
MAK-UNK-d1e89583-6
0.250
SAM-UNK-2684b532-9
0.250
MAR-TRE-74c6519b-95
0.250
PET-SGC-f913cec9-1
0.248
MAR-TRE-f6f5f473-43
0.248
MAR-TRE-0fda4e82-2
0.248
TRI-UNI-97428359-1
0.248
EDJ-MED-3c65e9ce-4
0.247
NAU-LAT-3f5f3993-2
0.247
MAK-UNK-f2409524-36
0.246
DAR-DIA-03336633-3
0.246
MAR-TRE-3159af1a-24
0.246
MAR-TRE-b77b7921-13
0.246
MAR-TRE-c317dd82-23
0.245
MAR-TRE-f6f5f473-30
0.245
MAK-UNK-f2409524-7
0.245
MAR-TRE-f6f5f473-76
0.245
MAR-TRE-67513f76-37
0.245
SIM-DEM-4fb93ec7-1
0.245
CHA-KIN-ceadbd93-6
0.245
SID-ELM-1f105489-3
0.245
BEN-DND-6de5dfa0-6
0.245
MAT-POS-590ac91e-7
0.245
MAR-TRE-f6f5f473-88
0.243