Molecular Properties | |
SMILES: | O=C(Nc1ccccc1)Nc1cnccc1C1(C#CC2CCCC2)CCCCC1 |
MW: | 387.527 |
Fraction sp3: | 0.44 |
HBA: | 2 |
HBD: | 2 |
Rotatable Bonds: | 3 |
TPSA: | 54.02 |
cLogP: | 6.1211 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✔️ |
triple bond
TRY-UNI-714a760b-4
0.398
ALE-HEI-f28a35b5-1
0.398
HAN-NEW-5f56c3bc-3
0.392
DAR-DIA-03336633-1
0.392
MAK-UNK-129dcd6f-6
0.391
WIL-UNI-5578df48-11
0.378
WIL-UNI-5578df48-12
0.378
WIL-UNI-5578df48-10
0.375
DAR-DIA-03336633-11
0.373
MAK-UNK-129dcd6f-15
0.368
MAK-UNK-129dcd6f-18
0.364
AAR-POS-d2a4d1df-11
0.362
WAR-XCH-79d12f6e-14
0.354
MAK-UNK-30aad1f1-15
0.350
MAK-UNK-30aad1f1-4
0.350
SID-ELM-2583a2cd-22
0.348
SID-ELM-2583a2cd-8
0.348
SID-ELM-2583a2cd-10
0.348
MAK-UNK-129dcd6f-7
0.347
HAN-NEW-5f56c3bc-1
0.345
SID-ELM-2583a2cd-9
0.344
WIL-UNI-5578df48-9
0.340
MAK-UNK-129dcd6f-1
0.340
MAK-UNK-129dcd6f-8
0.337
CHR-SOS-54d5cf3e-4
0.333
WAR-XCH-e55cba98-10
0.330
CHR-SOS-54d5cf3e-3
0.330
WIL-UNI-5578df48-13
0.327
TRY-UNI-714a760b-8
0.326
MAK-UNK-129dcd6f-17
0.323
SID-ELM-8b394441-5
0.322
SID-ELM-2583a2cd-11
0.319
MAK-UNK-129dcd6f-16
0.317
SID-ELM-2583a2cd-20
0.316
CHR-SOS-54d5cf3e-1
0.314
CHR-SOS-54d5cf3e-2
0.314
SID-ELM-2583a2cd-5
0.314
DAR-DIA-0cde14eb-8
0.313
CHR-SOS-59746812-5
0.309
CHA-KIN-ceadbd93-5
0.309
SID-ELM-8b394441-7
0.309
MAK-UNK-37f1d6fa-4
0.308
DAR-DIA-0cde14eb-9
0.307
CHR-SOS-1f323c23-1
0.307
SID-ELM-8b394441-1
0.307
SID-ELM-8b394441-3
0.307
PET-SGC-0f1d26ed-2
0.305
SID-ELM-2583a2cd-17
0.305
DAR-DIA-0cde14eb-5
0.303
SID-ELM-b654bfa2-2
0.301
SID-ELM-8b394441-6
0.301
DAR-DIA-0cde14eb-7
0.300
CHR-SOS-1f323c23-4
0.300
DAR-DIA-0cde14eb-6
0.300
WAR-XCH-bdd24732-14
0.299
CHR-SOS-f7373dd1-1
0.299
MAK-UNK-30aad1f1-9
0.298
SID-ELM-2583a2cd-6
0.295
MAK-UNK-f2409524-26
0.295
WAR-XCH-b0339bbe-6
0.295
DAR-DIA-0cde14eb-24
0.292
MAK-UNK-de8f6d00-6
0.292
SID-ELM-2583a2cd-14
0.292
SID-ELM-b654bfa2-1
0.290
DAR-DIA-0cde14eb-66
0.290
DAR-DIA-0cde14eb-38
0.290
SID-ELM-2583a2cd-7
0.289
ANU-UNK-2781581f-2
0.288
DAR-DIA-03336633-4
0.288
NIC-UNI-0cb6411b-1
0.287
CHR-SOS-59746812-1
0.286
CHA-KIN-ceadbd93-4
0.286
DAR-DIA-03336633-3
0.284
WAR-XCH-bdd24732-10
0.284
DAR-DIA-0cde14eb-39
0.284
MAK-UNK-30aad1f1-16
0.284
DAR-DIA-0cde14eb-69
0.284
SID-ELM-b654bfa2-3
0.284
PET-SGC-0f1d26ed-1
0.283
MAK-UNK-10dfa458-31
0.282
CHA-KIN-ceadbd93-3
0.281
MAK-UNK-ae34c249-4
0.281
SID-ELM-b654bfa2-22
0.280
SID-ELM-8b394441-8
0.280
DAR-DIA-0cde14eb-65
0.280
BAR-COM-5694a99d-5
0.279
CHR-SOS-f7373dd1-4
0.278
DAR-DIA-0cde14eb-35
0.278
DAR-DIA-0cde14eb-37
0.278
DAR-DIA-0cde14eb-36
0.278
MAK-UNK-b2c98f02-6
0.278
MAK-UNK-129dcd6f-3
0.277
CHR-SOS-70e4c98a-1
0.277
CHR-SOS-1f323c23-7
0.277
DAR-DIA-0cde14eb-23
0.277
HAR-NEW-ca1d46ce-2
0.277
WAR-XCH-bdd24732-43
0.277
DAR-DIA-0cde14eb-21
0.277
MAK-UNK-129dcd6f-4
0.276
MAK-UNK-30aad1f1-17
0.276