Molecular Properties | |
SMILES: | N#Cc1cnc(CNC(=O)N2CCOCC2)c([C@@H]2CN(C(=O)CCl)Cc3ccccc32)c1 |
MW: | 453.93 |
Fraction sp3: | 0.39 |
HBA: | 5 |
HBD: | 1 |
Rotatable Bonds: | 4 |
TPSA: | 98.56 |
cLogP: | 2.20798 |
Covalent Warhead: | ✔️ |
Covalent Fragment: | ✔️ |
DAR-DIA-caba39e3-13
0.758
TAM-UNI-d1c3dd9f-7
0.553
DAR-DIA-fb20be43-17
0.490
NIR-THE-c331be7a-2
0.459
NIR-THE-c331be7a-4
0.454
MIH-UNI-e573136b-9
0.454
TAM-UNI-d1c3dd9f-10
0.435
AAR-POS-0daf6b7e-14
0.426
PET-SGC-cb83a00c-1
0.406
DAR-DIA-caba39e3-1
0.396
NIR-THE-c331be7a-6
0.396
DAR-DIA-caba39e3-2
0.394
DAR-DIA-caba39e3-7
0.393
DAR-DIA-caba39e3-8
0.393
DAR-DIA-caba39e3-9
0.391
DAR-DIA-caba39e3-5
0.387
NIR-THE-c331be7a-1
0.382
DAR-DIA-caba39e3-3
0.381
MAK-UNK-ec98eaf6-25
0.378
TAM-UNI-d1c3dd9f-1
0.375
DAR-DIA-fb20be43-16
0.375
DAR-DIA-caba39e3-6
0.375
JAR-IMP-ed466bb3-2
0.374
JAN-LUN-04aedcc0-6
0.372
DAR-DIA-fb20be43-18
0.372
IND-SYN-6c8299e8-3
0.367
DAR-DIA-caba39e3-4
0.366
DAR-DIA-caba39e3-11
0.366
AAR-POS-d2a4d1df-21
0.365
DAR-DIA-caba39e3-10
0.361
PAU-WEI-f734c343-2
0.355
MAK-UNK-10799360-19
0.345
TAM-UNI-d1c3dd9f-8
0.345
SAD-SAT-f25ee457-9
0.342
TAM-UNI-d1c3dd9f-12
0.339
MIH-UNI-e573136b-12
0.339
NIR-THE-c331be7a-5
0.339
TAM-UNI-d1c3dd9f-3
0.339
DAV-CRI-3fe943ba-1
0.339
TAM-UNI-d1c3dd9f-11
0.339
WIL-LEE-1f71e281-1
0.336
DAV-CRI-3fe943ba-2
0.336
MAK-UNK-702fb7d3-14
0.336
JOH-MSK-2d8052dc-1
0.333
NIR-THE-c331be7a-3
0.333
MAK-UNK-702fb7d3-12
0.333
MIH-UNI-e573136b-10
0.333
SCO-VAN-260d9628-4
0.327
THO-SYG-4e0386bb-1
0.327
SAD-SAT-f25ee457-3
0.325
MAK-UNK-10799360-12
0.322
SAD-SAT-f25ee457-4
0.322
JAR-IMP-ed466bb3-8
0.318
MIH-UNI-e573136b-11
0.318
PAT-GYR-359dbb24-2
0.317
JAN-GHE-fd8d85a5-12
0.316
STU-CHA-6cae54d3-1
0.316
PAT-GYR-de8eec61-4
0.314
PET-SGC-276eba5a-1
0.314
PAT-GYR-359dbb24-1
0.310
MIH-UNI-e573136b-15
0.310
THO-SYG-4e0386bb-2
0.308
TAM-UNI-d1c3dd9f-21
0.306
THO-SYG-4e0386bb-3
0.305
SEA-TRI-38830027-1
0.304
SWA-SYN-6423ea73-7
0.304
SWA-SYN-d2e6fa14-7
0.304
SAL-INS-1c7a5a55-1
0.302
JAR-IMP-ed466bb3-7
0.301
SAL-INS-1c7a5a55-2
0.301
MAK-UNK-702fb7d3-13
0.299
SAD-SAT-f25ee457-2
0.299
PAT-GYR-359dbb24-5
0.299
PAT-GYR-359dbb24-4
0.298
SEA-TRI-fac72a44-1
0.297
PAT-GYR-de8eec61-1
0.295
JAR-IMP-ed466bb3-12
0.294
PAT-GYR-de8eec61-3
0.291
PAT-GYR-359dbb24-3
0.290
PAT-GYR-de8eec61-5
0.289
PAT-GYR-de8eec61-7
0.289
ANT-DIA-b7f58f21-9
0.289
PED-UNI-b79f0f51-2
0.286
SAL-INS-1c7a5a55-3
0.281
RAI-NOV-a7d52b4a-4
0.281
RAI-NOV-a7d52b4a-2
0.281
PAT-GYR-de8eec61-6
0.280
JAR-IMP-ed466bb3-6
0.279
SAL-INS-1c7a5a55-5
0.277
MAK-UNK-af83ef51-25
0.277
MAT-POS-7174c657-3
0.277
SAL-INS-1c7a5a55-4
0.276
REN-UFA-aaaed2d6-5
0.276
RAI-NOV-2f6a9876-6
0.276
PAT-GYR-de8eec61-2
0.276
JAN-LUN-04aedcc0-5
0.275
RAI-NOV-a7d52b4a-5
0.275
MED-COV-4280ac29-34
0.274
NIR-THE-0d6461ce-6
0.272
NIR-THE-0d6461ce-7
0.272