Molecular Properties | |
SMILES: | O=C(N[C@@H](CC1CC1)C(=O)N[C@@H](Cc1ccncc1)C(=O)C(=O)N1Cc2ccccc2[C@@H](c2ccccc2)C1)c1cc2ccccc2[nH]1 |
MW: | 639.28 |
Fraction sp3: | 0.26 |
HBA: | 5 |
HBD: | 3 |
Rotatable Bonds: | 11 |
TPSA: | 124.26 |
cLogP: | 4.93 |
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
Dipeptide
DAV-SYG-f22c749d-1
0.620
DAV-SYG-f22c749d-11
0.606
DAV-SYG-f22c749d-2
0.511
DAV-SYG-f22c749d-4
0.486
DAV-SYG-f22c749d-6
0.455
DAV-SYG-f22c749d-12
0.439
DAV-SYG-f22c749d-9
0.436
DAV-SYG-f22c749d-8
0.416
DAV-SYG-f22c749d-3
0.386
DAV-SYG-f22c749d-7
0.381
REN-UFA-aaaed2d6-5
0.344
AAR-POS-0daf6b7e-14
0.339
REN-UFA-aaaed2d6-3
0.339
REN-UFA-aaaed2d6-2
0.333
REN-UFA-aaaed2d6-4
0.323
REN-UFA-aaaed2d6-6
0.323
JAR-IMP-ed466bb3-3
0.323
RAI-NOV-a7d52b4a-2
0.318
SAD-SAT-1f400d17-9
0.315
RAI-NOV-a7d52b4a-5
0.311
REN-UFA-aaaed2d6-1
0.310
JAR-IMP-ed466bb3-8
0.310
JAR-IMP-ed466bb3-4
0.307
RAI-NOV-a7d52b4a-4
0.307
RAI-NOV-2f6a9876-6
0.303
JAR-IMP-ed466bb3-12
0.299
MAK-UNK-702fb7d3-3
0.296
MAK-UNK-702fb7d3-18
0.296
JAR-IMP-ed466bb3-7
0.295
JAR-IMP-ed466bb3-13
0.292
MAK-UNK-702fb7d3-2
0.288
JAR-IMP-ed466bb3-6
0.286
MAK-UNK-702fb7d3-21
0.284
MAK-UNK-702fb7d3-1
0.280
SAL-INS-1c7a5a55-2
0.278
SAL-INS-1c7a5a55-1
0.277
JAR-IMP-ed466bb3-2
0.276
MAK-UNK-702fb7d3-17
0.276
MAK-UNK-702fb7d3-19
0.276
MAK-UNK-702fb7d3-20
0.276
JAR-IMP-ed466bb3-1
0.274
NIR-THE-c331be7a-1
0.269
JAR-IMP-ed466bb3-16
0.269
NIR-THE-c331be7a-2
0.265
MIH-UNI-e573136b-10
0.262
JAR-IMP-ed466bb3-9
0.259
MAK-UNK-702fb7d3-13
0.257
SAL-INS-1c7a5a55-5
0.257
JAN-LUN-04aedcc0-6
0.256
MAK-UNK-702fb7d3-14
0.256
JAR-IMP-ed466bb3-17
0.254
MAR-SOS-c7881798-7
0.252
MAR-SOS-82e3a7c7-4
0.252
DAR-DIA-caba39e3-2
0.252
DAV-CRI-3fe943ba-2
0.252
TAM-UNI-d1c3dd9f-7
0.252
NIR-THE-c331be7a-6
0.250
DAR-DIA-caba39e3-1
0.250
BEN-DND-fa51d92c-1
0.248
BEN-DND-fa51d92c-11
0.248
ALP-POS-c59291d4-7
0.248
JAR-IMP-ed466bb3-5
0.248
MAR-SOS-c7881798-10
0.248
MAR-SOS-82e3a7c7-5
0.248
THO-SYG-4e0386bb-1
0.248
NIM-UNI-bb9030bf-7
0.246
WAR-XCH-b72a1bbc-22
0.246
DAR-DIA-caba39e3-9
0.246
RAI-NOV-a7d52b4a-1
0.245
DAR-DIA-caba39e3-7
0.245
DAR-DIA-caba39e3-8
0.245
BEN-DND-fa51d92c-17
0.244
YIA-UNI-f2fa0570-1
0.243
BEN-DND-fa51d92c-10
0.242
MAR-SOS-c7881798-2
0.242
MAR-SOS-82e3a7c7-1
0.242
MIH-UNI-e573136b-9
0.241
NIR-THE-c331be7a-4
0.241
DAV-CRI-1c77f7a9-7
0.238
JAR-IMP-ed466bb3-14
0.237
MIH-UNI-e573136b-15
0.237
TAM-UNI-d1c3dd9f-3
0.236
NIR-THE-c331be7a-5
0.236
MIH-UNI-e573136b-12
0.236
DAV-CRI-3fe943ba-1
0.236
JAN-GHE-f375bf5b-1
0.236
DAR-DIA-d8bd013f-14
0.235
DAR-DIA-d8bd013f-13
0.235
MAK-UNK-702fb7d3-9
0.235
RAI-NOV-a7d52b4a-3
0.234
YUN-WES-58b0dbae-2
0.234
YUN-WES-64c64eb2-1
0.234
VLA-UNK-5b0345c3-1
0.234
DAR-DIA-caba39e3-10
0.232
BEN-DND-fa51d92c-3
0.232
BEN-DND-fa51d92c-12
0.231
YUN-WES-58b0dbae-1
0.231
HUB-UNK-9845d277-12
0.229
BEN-DND-fa51d92c-23
0.229
MAR-SOS-c7881798-3
0.228