Molecular Properties | |
SMILES: | O=C(NCc1ccccc1)C(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)n1ccccc1=O |
MW: | 507.59 |
Fraction sp3: | 0.16 |
HBA: | 5 |
HBD: | 2 |
Rotatable Bonds: | 11 |
TPSA: | 97.27 |
cLogP: | 3.2451 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
alpha_dicarbonyl
diketo group
α-Diketones
Ketones
Filter41_12_dicarbonyl
Filter82_pyridinium
1,2-dicarbonyl not in ring
Ketone
Long aliphatic chain
Oxalyl
LON-WEI-8f408cad-7
MAR-SOS-c7881798-4
1.000
MAR-SOS-c7881798-1
0.729
MAR-SOS-82e3a7c7-11
0.729
MAR-SOS-82e3a7c7-9
0.451
MAR-SOS-c7881798-9
0.451
MAR-SOS-82e3a7c7-6
0.392
MAR-SOS-c7881798-6
0.392
MAR-SOS-82e3a7c7-8
0.336
MAR-SOS-c7881798-5
0.336
MAR-SOS-82e3a7c7-4
0.330
MAR-SOS-c7881798-7
0.330
MAR-SOS-82e3a7c7-3
0.316
MAR-SOS-c7881798-12
0.316
MAR-SOS-82e3a7c7-7
0.310
MAR-SOS-c7881798-8
0.310
MAR-SOS-82e3a7c7-5
0.309
MAR-SOS-c7881798-10
0.309
JUA-UNI-b93289a4-6
0.306
MAR-SOS-c7881798-11
0.305
MAR-SOS-82e3a7c7-10
0.305
JOH-UNI-c7afdb96-15
0.293
JUA-UNI-a9dfaed1-6
0.292
BAR-COM-4e090d3a-19
0.292
MAK-UNK-f983951f-22
0.287
BAR-COM-4e090d3a-7
0.286
SAL-INS-68b48d12-3
0.283
SAL-INS-68b48d12-4
0.283
YUN-WES-58b0dbae-6
0.282
YUN-WES-85ecc354-1
0.282
FAR-UNI-a04c1544-1
0.280
SAL-INS-68b48d12-12
0.277
NIM-UNI-bb9030bf-1
0.277
MAK-UNK-27459e11-12
0.275
LON-WEI-1908424e-1
0.275
ARI-TAT-5792557e-4
0.273
SAL-INS-68b48d12-11
0.272
WIL-UNI-1faa9b10-51
0.272
ARI-TAT-5792557e-29
0.270
ARI-TAT-5792557e-28
0.269
AAR-POS-fca48359-12
0.267
FAR-UNI-9a76d7b5-1
0.267
NIC-BIO-3276ca7f-7
0.265
MAK-UNK-c44f4be0-10
0.265
SAL-INS-68b48d12-1
0.264
MAR-TRE-3e4e6814-5
0.263
GIA-UNK-3f36037a-5
0.262
YUN-WES-64c64eb2-6
0.262
YUN-WES-58b0dbae-8
0.262
NAU-LAT-64f4b287-9
0.262
FAR-UNI-124f5ee8-1
0.260
ABH-HOE-1cbf6cd9-3
0.259
MAR-TRE-f6f5f473-94
0.257
JUS-UNI-57125a42-1
0.255
NIC-BIO-3276ca7f-4
0.255
SER-UNI-400afb01-4
0.255
BAR-COM-4e090d3a-36
0.253
SAL-INS-a5f8a8b9-1
0.252
NIC-BIO-b40446ce-2
0.252
MAR-SOS-82e3a7c7-2
0.252
MAR-SOS-c7881798-3
0.252
SAD-SAT-2fd372d1-2
0.250
BEN-DND-93268d01-14
0.250
YUN-WES-58b0dbae-7
0.248
YUN-WES-64c64eb2-2
0.248
MAR-SOS-82e3a7c7-1
0.248
MAR-SOS-c7881798-2
0.248
SAL-INS-68b48d12-2
0.248
LON-WEI-adc59df6-40
0.248
BAR-COM-4e090d3a-56
0.248
GIA-UNK-3f36037a-6
0.247
ABH-HOE-1cbf6cd9-1
0.246
SAL-INS-a5f8a8b9-2
0.245
NIM-NMI-8bb27a2b-20
0.245
AAR-UNI-c25c2f1e-2
0.245
MAR-TRE-d3c2bf0e-11
0.244
MAR-TRE-74c6519b-27
0.243
MAR-TRE-f6f5f473-55
0.243
MAR-TRE-3e4e6814-73
0.243
MAR-TRE-3e4e6814-14
0.241
MAR-TRE-e86a56b5-55
0.239
MAR-TRE-f6f5f473-82
0.239
MAR-TRE-4b834d9a-23
0.239
ALE-UNK-fca05062-6
0.238
SAL-INS-68b48d12-5
0.238
SAL-INS-68b48d12-6
0.238
ABH-HOE-1cbf6cd9-4
0.238
PAT-GYR-de8eec61-1
0.238
MAT-POS-bfefc3ea-2
0.237
YUN-WES-58b0dbae-2
0.237
YUN-WES-64c64eb2-1
0.237
SHA-THE-408e7524-8
0.235
ALP-POS-02c6a514-57
0.234
MAR-TRE-3e4e6814-84
0.234
MAR-TRE-3e4e6814-12
0.234
MAR-TRE-a3327163-36
0.233
ALP-POS-8df010a9-1
0.232
MAR-TRE-4f39ef4a-52
0.232
MAR-TRE-04c86cea-6
0.230
MAR-TRE-04c86cea-23
0.230
MAR-TRE-e86a56b5-11
0.230