Molecular Properties | |
SMILES: | O=C(NC(Cc1ccccc1)C(=O)C(=O)N1CCN(c2ccccc2)CC1)C1CCCN1 |
MW: | 434.54 |
Fraction sp3: | 0.4 |
HBA: | 5 |
HBD: | 2 |
Rotatable Bonds: | 7 |
TPSA: | 81.75 |
cLogP: | 1.3838 |
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
LON-WEI-8f408cad-7
MAR-SOS-c7881798-3
1.000
MAR-SOS-82e3a7c7-1
0.633
MAR-SOS-c7881798-2
0.633
MAR-SOS-82e3a7c7-3
0.570
MAR-SOS-c7881798-12
0.570
MAR-TRE-e86a56b5-19
0.440
MAR-SOS-82e3a7c7-4
0.409
MAR-SOS-c7881798-7
0.409
MAR-TRE-e86a56b5-36
0.402
MAR-SOS-82e3a7c7-5
0.400
MAR-SOS-c7881798-10
0.400
MAR-SOS-c7881798-11
0.383
MAR-SOS-82e3a7c7-10
0.383
MAR-SOS-82e3a7c7-9
0.353
MAR-SOS-c7881798-9
0.353
MAR-SOS-82e3a7c7-8
0.319
MAR-SOS-c7881798-5
0.319
MAR-SOS-82e3a7c7-7
0.294
MAR-SOS-c7881798-8
0.294
EDJ-MED-78f964c8-1
0.293
MAT-POS-916a2c5a-4
0.293
MAR-UCB-f313ec4d-6
0.292
MAR-TRE-9c797165-13
0.284
YUN-WES-58b0dbae-1
0.283
MAR-TRE-b77b7921-69
0.282
BAR-COM-4e090d3a-56
0.282
SER-UNI-400afb01-4
0.274
YUN-WES-64c64eb2-1
0.273
SEL-UNI-8426c22c-4
0.273
YUN-WES-58b0dbae-2
0.273
DAV-SYG-f22c749d-3
0.270
MAR-SOS-82e3a7c7-11
0.270
MAR-SOS-c7881798-1
0.270
BRU-UNI-418e22dc-7
0.269
MAK-UNK-f983951f-22
0.267
DAV-SYG-f22c749d-1
0.267
MAR-TRE-67513f76-96
0.263
DAV-SYG-f22c749d-11
0.261
JAN-GHE-6413aaf8-6
0.261
YOI-UNK-15f562e8-1
0.259
HUB-UNK-9845d277-12
0.258
MAR-TRE-f6f5f473-80
0.257
ROD-UFR-87309d29-1
0.257
MAR-TRE-e86a56b5-28
0.253
MAR-SOS-82e3a7c7-12
0.252
MAR-SOS-c7881798-4
0.252
DAN-MCD-cb24a79d-1
0.250
FAR-UNI-a04c1544-1
0.250
DAV-SYG-f22c749d-2
0.250
ARI-TAT-5792557e-4
0.248
JAG-SYN-9c2cd0bd-3
0.247
JUA-UNI-b93289a4-6
0.245
MAK-UNK-b1d4dcd7-5
0.243
MAK-UNK-b1d4dcd7-6
0.243
NAU-LAT-81109c57-2
0.243
YUN-WES-58b0dbae-3
0.242
MAK-UNK-10dfa458-9
0.242
DRA-CSI-47e38074-12
0.242
DRA-CSI-47e38074-3
0.242
MAK-UNK-27459e11-12
0.241
MAR-TRE-87acfbcc-18
0.241
JUS-UNI-57125a42-1
0.241
ARI-TAT-5792557e-28
0.240
ARI-TAT-5792557e-27
0.240
HUB-UNK-9845d277-10
0.239
MAK-UNK-b1d4dcd7-4
0.239
SAD-SAT-1f400d17-1
0.239
AAR-POS-fca48359-3
0.239
DAV-UNI-bdcebb58-1
0.239
JAN-GHE-f375bf5b-1
0.238
ARI-TAT-5792557e-26
0.238
ARI-TAT-5792557e-18
0.238
HUB-UNK-9845d277-11
0.238
ARI-TAT-26e9d03d-4
0.238
KOV-VNK-5e1a909f-43
0.238
ALP-POS-bad7201a-8
0.237
MAR-SOS-c7881798-6
0.237
JOH-MSK-8ad0fd05-1
0.237
MAR-SOS-82e3a7c7-6
0.237
TRI-UNI-97428359-1
0.236
MAT-POS-ea426761-76
0.236
MAR-TRE-3e4e6814-62
0.235
JUA-UNI-a9dfaed1-6
0.235
MAR-TRE-6a44bbf2-9
0.235
DAV-UNI-bdcebb58-4
0.234
SAD-SAT-2fd372d1-2
0.234
SHA-THE-408e7524-8
0.234
MAR-TRE-7f7bb9f0-4
0.234
BAR-COM-4e090d3a-7
0.234
FAR-UNI-124f5ee8-1
0.234
DRA-CSI-47e38074-2
0.233
NIM-UNI-ed9fc491-3
0.232
ANT-OPE-c0c3e7cc-1
0.232
ARI-TAT-5792557e-29
0.231
SAL-INS-68b48d12-3
0.231
SAD-SAT-89668ff1-6
0.231
AHN-SAT-02ef6d10-3
0.231
NIM-UNI-ed9fc491-4
0.231
DAV-SYG-f22c749d-10
0.230
AAR-POS-fca48359-12
0.229