Molecular Properties | |
SMILES: | COC(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)C(=O)N1CCN(c2ccccc2)CC1 |
MW: | 492.576 |
Fraction sp3: | 0.41 |
HBA: | 6 |
HBD: | 1 |
Rotatable Bonds: | 7 |
TPSA: | 99.26 |
cLogP: | 1.8626 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
alpha_dicarbonyl
diketo group
α-Diketones
Ketones
Filter41_12_dicarbonyl
1,2-dicarbonyl not in ring
carbamate include di-substitued N
Ketone
Long aliphatic chain
Oxalyl
AAR-POS-d2a4d1df-1
MAR-SOS-c7881798-2
1.000
MAR-SOS-82e3a7c7-2
0.633
MAR-SOS-c7881798-3
0.633
MAR-SOS-82e3a7c7-3
0.543
MAR-SOS-c7881798-12
0.543
MAR-SOS-82e3a7c7-10
0.412
MAR-SOS-c7881798-11
0.412
MAR-SOS-c7881798-9
0.394
MAR-SOS-82e3a7c7-9
0.394
MAR-SOS-c7881798-7
0.394
MAR-SOS-82e3a7c7-4
0.394
MAR-SOS-82e3a7c7-5
0.386
MAR-SOS-c7881798-10
0.386
SER-UNI-400afb01-4
0.373
MAR-SOS-c7881798-5
0.345
MAR-SOS-82e3a7c7-8
0.345
MAR-SOS-82e3a7c7-7
0.331
MAR-SOS-c7881798-8
0.331
DAV-UNI-bdcebb58-1
0.327
AAR-POS-fca48359-3
0.327
DAV-UNI-bdcebb58-4
0.321
MAR-TRE-74c6519b-24
0.303
DRA-CSI-47e38074-3
0.290
ARI-TAT-5792557e-16
0.289
ARI-TAT-5792557e-25
0.281
YUN-WES-58b0dbae-1
0.278
YUN-WES-58b0dbae-2
0.277
YUN-WES-64c64eb2-1
0.277
MAR-TRE-b77b7921-69
0.276
MAK-UNK-f983951f-22
0.275
DAV-SYG-f22c749d-3
0.275
DAV-SYG-f22c749d-1
0.271
MAR-TRE-2fd8122f-16
0.270
SEL-UNI-8426c22c-4
0.267
DAV-SYG-f22c749d-11
0.266
YOI-UNK-15f562e8-1
0.265
MAR-TRE-9c797165-84
0.265
MAR-SOS-c7881798-1
0.264
MAR-SOS-82e3a7c7-11
0.264
MAR-TRE-3e4e6814-96
0.264
BAR-COM-4e090d3a-56
0.264
MAT-POS-916a2c5a-4
0.262
EDJ-MED-78f964c8-1
0.262
MAK-UNK-b1d4dcd7-6
0.261
HUB-UNK-9845d277-11
0.260
MAR-UCB-f313ec4d-6
0.260
BAR-COM-4e090d3a-59
0.258
FAR-UNI-a04c1544-1
0.257
DAN-MCD-cb24a79d-1
0.256
SHA-THE-408e7524-17
0.256
DAV-SYG-f22c749d-2
0.255
BRU-UNI-418e22dc-7
0.254
JAN-GHE-f375bf5b-1
0.254
HUB-UNK-9845d277-12
0.254
JOH-UNI-8a168a37-1
0.253
JUA-UNI-b93289a4-6
0.253
MAT-POS-ea426761-76
0.252
MAR-TRE-fd17a9b8-5
0.250
VAL-ASS-c8151e3f-1
0.250
DRA-CSI-47e38074-15
0.250
SCO-CSI-071a6f1c-1
0.248
MAR-TRE-87acfbcc-18
0.248
MAR-SOS-82e3a7c7-12
0.248
MAR-SOS-c7881798-4
0.248
ARI-TAT-5792557e-27
0.246
HUB-UNK-9845d277-9
0.245
MAR-TRE-e86a56b5-55
0.245
ARI-TAT-5792557e-18
0.244
MAK-UNK-a7992eb3-26
0.244
ARI-TAT-26e9d03d-4
0.244
ARI-TAT-5792557e-4
0.244
MAR-TRE-e86a56b5-19
0.243
DAV-SYG-f22c749d-5
0.242
ROD-UFR-87309d29-1
0.241
DRA-CSI-47e38074-6
0.241
MAR-TRE-f6f5f473-80
0.241
YUN-WES-58b0dbae-3
0.239
DRA-CSI-47e38074-4
0.238
DRA-CSI-47e38074-12
0.237
MAK-UNK-27459e11-12
0.237
VAL-ASS-db6a4353-1
0.236
HUB-UNK-9845d277-10
0.236
GIA-UNK-d2defdc3-7
0.236
ARI-TAT-5792557e-28
0.236
VAL-UNK-82caa8e7-1
0.235
ARI-TAT-5792557e-26
0.235
SIM-SYN-a98e6a07-6
0.235
BAR-COM-4e090d3a-36
0.234
MAR-SOS-82e3a7c7-6
0.233
MAR-SOS-c7881798-6
0.233
GIA-UNK-d2defdc3-6
0.233
ALE-UNK-fca05062-6
0.232
SHA-THE-408e7524-8
0.231
JUA-UNI-a9dfaed1-6
0.231
MAR-TRE-6a44bbf2-9
0.231
SHA-THE-408e7524-7
0.230
FAR-UNI-124f5ee8-1
0.230
AAR-UNI-c25c2f1e-47
0.230
BAR-COM-4e090d3a-7
0.230
SAD-SAT-2fd372d1-2
0.230