Molecular Properties | |
SMILES: | Cn1ccc(C(=O)NC(Cc2ccccc2)C(=O)C(=O)NCc2ccccn2)n1 |
MW: | 391.431 |
Fraction sp3: | 0.19 |
HBA: | 6 |
HBD: | 2 |
Rotatable Bonds: | 8 |
TPSA: | 105.98 |
cLogP: | 1.0417 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
alpha_dicarbonyl
diketo group
α-Diketones
Ketones
Filter41_12_dicarbonyl
1,2-dicarbonyl not in ring
Ketone
Long aliphatic chain
Oxalyl
AAR-POS-d2a4d1df-1
MAR-SOS-c7881798-6
1.000
MAR-SOS-c7881798-10
0.540
MAR-SOS-82e3a7c7-5
0.540
MAR-SOS-82e3a7c7-8
0.515
MAR-SOS-c7881798-5
0.515
MAR-SOS-c7881798-8
0.505
MAR-SOS-82e3a7c7-7
0.505
MAR-SOS-c7881798-4
0.392
MAR-SOS-82e3a7c7-12
0.392
PAU-UNI-6d15a9f5-5
0.341
MAR-SOS-82e3a7c7-9
0.337
MAR-SOS-c7881798-9
0.337
MAR-TRE-d0525fbf-96
0.320
MAR-SOS-82e3a7c7-4
0.320
MAR-SOS-c7881798-7
0.320
BAR-COM-4e090d3a-29
0.313
PAU-UNI-6d15a9f5-4
0.309
TRI-UNI-97428359-1
0.307
MAR-SOS-82e3a7c7-11
0.306
MAR-SOS-c7881798-1
0.306
BAR-COM-4e090d3a-7
0.304
BAR-COM-4e090d3a-56
0.304
PAU-UNI-6d15a9f5-7
0.303
JUA-UNI-a9dfaed1-6
0.298
JUA-UNI-b93289a4-6
0.297
AAR-POS-0daf6b7e-23
0.290
AAR-UNI-c25c2f1e-54
0.290
JUL-TUD-06b2044f-155
0.287
LON-WEI-5e7d1b3e-49
0.284
LON-WEI-4d77710c-49
0.284
EDJ-MED-f073a5ff-3
0.283
MAR-SOS-82e3a7c7-3
0.283
MAR-SOS-c7881798-12
0.283
MAK-UNK-f983951f-22
0.279
MAR-TRE-b77b7921-1
0.277
ANT-DIA-045cfdc4-4
0.275
PAU-UNI-6d15a9f5-6
0.274
NIC-BIO-3276ca7f-4
0.274
BAR-COM-4e090d3a-19
0.272
BAR-COM-4e090d3a-36
0.272
TRI-UNI-97428359-2
0.271
MAR-TRE-fd17a9b8-31
0.271
MAR-TRE-3159af1a-20
0.270
IAN-BAS-09a74a47-1
0.270
NAU-LAT-64f4b287-9
0.270
AAR-UNI-c25c2f1e-98
0.269
ALP-POS-c0c213c9-14
0.268
MAK-UNK-27459e11-12
0.267
IAN-BAS-36ca50f1-1
0.267
MAR-TRE-fd17a9b8-95
0.267
ARI-TAT-5792557e-28
0.263
MAR-TRE-9d18ae8c-50
0.262
BAR-COM-4e090d3a-47
0.261
MAR-TRE-4f781e27-44
0.260
MAR-SOS-82e3a7c7-10
0.260
MAR-SOS-c7881798-11
0.260
MAR-TRE-9d18ae8c-51
0.260
ALP-UNI-fe744232-5
0.258
BEN-DND-93268d01-14
0.258
MAR-TRE-3e4e6814-5
0.257
MAK-UNK-a7992eb3-29
0.257
BEN-DND-93268d01-4
0.255
BAR-COM-0f94fc3d-4
0.255
DAN-MCD-8aee1169-1
0.254
DAN-MCD-52f1549c-1
0.254
MAR-TRE-3159af1a-14
0.252
ARI-TAT-5792557e-29
0.252
TRI-UNI-97428359-3
0.252
MAR-TRE-e86a56b5-33
0.252
SER-UNI-400afb01-4
0.250
MAK-UNK-c44f4be0-10
0.248
FAR-UNI-a04c1544-1
0.248
MAR-TRE-92684b97-51
0.247
MAR-TRE-d3c2bf0e-62
0.247
NIM-UNI-bb9030bf-1
0.245
LON-WEI-1908424e-1
0.242
WIL-UNI-de614146-3
0.242
MAR-TRE-3e4e6814-84
0.241
MAR-TRE-92684b97-6
0.241
SAL-INS-68b48d12-4
0.241
MAR-TRE-04c86cea-42
0.240
MAK-UNK-a7992eb3-30
0.240
MAK-UNK-9955b1f3-12
0.240
ROM-UNK-ef52a3c9-1
0.240
MAR-TRE-74c6519b-27
0.239
YUN-WES-58b0dbae-6
0.239
YUN-WES-85ecc354-1
0.239
MAK-UNK-a7992eb3-18
0.238
MAT-POS-b5746674-68
0.237
MAR-TRE-3e4e6814-14
0.237
MAR-SOS-82e3a7c7-2
0.237
MAR-SOS-c7881798-3
0.237
MAK-UNK-a7b37c5e-3
0.237
SAL-INS-68b48d12-12
0.236
MAR-TRE-8190bb11-93
0.236
MAR-TRE-4b834d9a-23
0.235
MAR-TRE-e86a56b5-55
0.235
ALP-POS-ced8ea4d-64
0.234
ALE-UNK-fca05062-6
0.233
MAR-SOS-82e3a7c7-1
0.233