Molecular Properties | |
SMILES: | COc1cc([C@@H]2CN(C(=O)CCl)Cc3ccccc32)c2[nH]ccc2c1 |
MW: | 354.837 |
Fraction sp3: | 0.25 |
HBA: | 2 |
HBD: | 1 |
Rotatable Bonds: | 3 |
TPSA: | 45.33 |
cLogP: | 3.8894 |
Covalent Warhead: | ✔️ |
Covalent Fragment: | ✔️ |
DAR-DIA-caba39e3-9
0.602
DAR-DIA-caba39e3-4
0.560
DAR-DIA-caba39e3-10
0.546
DAR-DIA-caba39e3-11
0.515
DAR-DIA-caba39e3-2
0.511
NIR-THE-c331be7a-4
0.483
MIH-UNI-e573136b-9
0.483
AAR-POS-0daf6b7e-14
0.470
DAR-DIA-caba39e3-7
0.457
DAR-DIA-caba39e3-8
0.457
DAR-DIA-caba39e3-5
0.457
DAR-DIA-caba39e3-6
0.457
NIR-THE-c331be7a-6
0.449
TAM-UNI-d1c3dd9f-10
0.444
NIR-THE-c331be7a-2
0.440
DAR-DIA-caba39e3-1
0.433
NIR-THE-c331be7a-1
0.433
IND-SYN-6c8299e8-3
0.427
TAM-UNI-d1c3dd9f-3
0.420
MIH-UNI-e573136b-12
0.420
NIR-THE-c331be7a-5
0.420
TAM-UNI-d1c3dd9f-8
0.412
JAR-IMP-ed466bb3-2
0.406
DAV-CRI-3fe943ba-2
0.402
DAR-DIA-caba39e3-13
0.396
DAV-CRI-3fe943ba-1
0.392
NIR-THE-c331be7a-3
0.381
DAR-DIA-caba39e3-12
0.381
JAN-LUN-04aedcc0-6
0.364
MIH-UNI-e573136b-11
0.358
TAM-UNI-d1c3dd9f-7
0.358
TAM-UNI-d1c3dd9f-11
0.351
JAR-IMP-ed466bb3-8
0.344
THO-SYG-4e0386bb-1
0.340
DOU-UNK-b5326f8f-14
0.337
JOH-MSK-2d8052dc-1
0.333
MIH-UNI-e573136b-10
0.333
MIH-UNI-e573136b-15
0.333
MAK-UNK-702fb7d3-14
0.326
SAL-INS-1c7a5a55-1
0.324
MAK-UNK-702fb7d3-12
0.323
SAL-INS-1c7a5a55-3
0.312
MAK-UNK-702fb7d3-13
0.307
REN-UFA-aaaed2d6-1
0.304
REN-UFA-aaaed2d6-3
0.300
SAL-INS-1c7a5a55-2
0.298
MAT-POS-7174c657-3
0.297
SAL-INS-1c7a5a55-5
0.296
AAR-POS-0daf6b7e-18
0.295
REN-UFA-aaaed2d6-5
0.295
JAR-IMP-ed466bb3-3
0.295
SAL-INS-1c7a5a55-4
0.295
REN-UFA-aaaed2d6-2
0.294
THO-SYG-4e0386bb-2
0.294
MAK-UNK-3f402c2b-27
0.290
RAI-NOV-a7d52b4a-3
0.290
PEI-IMP-ca0b2813-3
0.289
NAU-LAT-64f4b287-4
0.287
DAR-DIA-fb20be43-7
0.284
REN-UFA-aaaed2d6-6
0.283
RAI-NOV-2f6a9876-6
0.283
RAI-NOV-a7d52b4a-5
0.282
MAK-UNK-ec98eaf6-24
0.280
JAR-IMP-ed466bb3-12
0.280
MAR-TRE-6a44bbf2-77
0.280
MAK-UNK-7c9d1431-17
0.280
THO-SYG-4e0386bb-3
0.279
PEI-IMP-668afc53-1
0.279
JAR-IMP-ed466bb3-4
0.277
MAK-UNK-bae89c02-1
0.276
RAI-NOV-a7d52b4a-2
0.276
JAR-IMP-ed466bb3-7
0.274
MAR-TRE-6a44bbf2-45
0.273
MAK-UNK-7c9d1431-30
0.273
REN-UFA-aaaed2d6-4
0.273
JAN-LUN-04aedcc0-5
0.271
NIM-UNI-05f93fcc-16
0.270
SAL-INS-1c7a5a55-6
0.270
NIM-UNI-05f93fcc-15
0.269
JAR-IMP-ed466bb3-13
0.269
RAI-NOV-a7d52b4a-1
0.268
MAK-UNK-702fb7d3-17
0.265
JAR-IMP-ed466bb3-6
0.264
SAD-SAT-1f400d17-9
0.262
ANT-STE-dbb91f63-1
0.260
ANT-STE-dbb91f63-2
0.259
SEA-TRI-38830027-1
0.258
NIM-UNI-13494739-7
0.257
TAT-ENA-80bfd3e5-17
0.257
DAV-CRI-1c77f7a9-5
0.257
JAN-LUN-04aedcc0-7
0.256
MAK-UNK-7c9d1431-19
0.255
MAK-UNK-af83ef51-5
0.255
GIA-UNK-4de5abb1-5
0.255
MAK-UNK-702fb7d3-10
0.254
NIM-UNI-13494739-8
0.252
PEI-IMP-668afc53-2
0.252
SEA-TRI-fac72a44-1
0.252
MAK-UNK-702fb7d3-1
0.252
MAK-UNK-702fb7d3-9
0.252