Molecular Properties | |
SMILES: | O=C(CC1(C#CC2CCCNC2)CCCCC1)Nc1cccnc1 |
MW: | 325.456 |
Fraction sp3: | 0.6 |
HBA: | 3 |
HBD: | 2 |
Rotatable Bonds: | 3 |
TPSA: | 54.02 |
cLogP: | 3.3637 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
triple bond
CHR-SOS-54d5cf3e-3
1.000
CHR-SOS-54d5cf3e-1
0.849
CHR-SOS-54d5cf3e-2
0.688
CHR-SOS-54d5cf3e-4
0.651
CHR-SOS-b301fc01-2
0.561
CHR-SOS-b301fc01-3
0.554
CHR-SOS-54d5cf3e-7
0.547
CHR-SOS-54d5cf3e-8
0.545
CHR-SOS-b301fc01-5
0.541
CHR-SOS-54d5cf3e-6
0.534
CHR-SOS-b301fc01-6
0.529
CHR-SOS-b301fc01-1
0.529
CHR-SOS-b301fc01-4
0.528
CHR-SOS-b301fc01-7
0.523
CHR-SOS-54d5cf3e-5
0.500
MED-UNK-e6e8ef8a-6
0.468
CHR-SOS-f7373dd1-1
0.447
MAR-TRE-7f7bb9f0-46
0.440
CHR-SOS-f7373dd1-2
0.429
MAR-TRE-b77b7921-77
0.426
CHR-SOS-59746812-5
0.425
CHR-SOS-f7373dd1-4
0.424
CHR-SOS-59746812-6
0.419
CHR-SOS-70e4c98a-1
0.416
PET-SGC-d0156db4-2
0.407
CHR-SOS-f7373dd1-5
0.405
MAR-TRE-04c86cea-81
0.404
MAR-TRE-2fd8122f-32
0.398
CHR-SOS-59746812-1
0.398
CHR-SOS-70e4c98a-3
0.393
MAR-TRE-9c797165-47
0.392
MAR-TRE-f6f5f473-52
0.391
CHR-SOS-f7373dd1-3
0.391
CHR-SOS-59746812-2
0.391
MAR-TRE-3e4e6814-67
0.389
CHR-SOS-70e4c98a-8
0.386
AAR-POS-d2a4d1df-13
0.386
ALE-HEI-f28a35b5-9
0.386
FRA-FAC-9ed5a63a-1
0.386
CHR-SOS-70e4c98a-2
0.381
WAR-XCH-bdd24732-14
0.380
CHR-SOS-70e4c98a-6
0.379
CHR-SOS-70e4c98a-5
0.379
CHR-SOS-59746812-4
0.379
MAR-TRE-3e4e6814-59
0.376
MAR-TRE-3e4e6814-62
0.374
MAR-TRE-b77b7921-91
0.374
MAR-TRE-b77b7921-74
0.370
CHR-SOS-f7373dd1-6
0.370
CHR-SOS-70e4c98a-12
0.366
WAR-XCH-e55cba98-13
0.365
MAR-TRE-67513f76-81
0.365
MED-UNK-e6e8ef8a-5
0.365
MAK-UNK-b2c98f02-6
0.364
CHR-SOS-e960e883-1
0.364
MAR-TRE-74c6519b-17
0.362
MAR-TRE-7f7bb9f0-8
0.361
MAR-TRE-b77b7921-53
0.358
KEI-TRE-d5e2018a-77
0.358
MAR-TRE-04c86cea-86
0.356
JOH-IMS-62aeb97d-5
0.355
MAK-UNK-ca11b4f7-1
0.355
MAR-TRE-74c6519b-81
0.354
CHR-SOS-59746812-3
0.354
MED-UNK-e6e8ef8a-4
0.352
MAR-TRE-b77b7921-52
0.351
PET-SGC-1fc12be1-1
0.348
CHR-SOS-70e4c98a-11
0.347
CHR-SOS-70e4c98a-4
0.347
ALE-HEI-f28a35b5-14
0.346
FRA-FAC-9ed5a63a-2
0.345
MED-UNK-e6e8ef8a-2
0.345
MED-UNK-e6e8ef8a-3
0.345
ANN-UNI-26382800-5
0.344
MAR-TRE-f6f5f473-36
0.343
CHR-SOS-e960e883-2
0.343
MAR-TRE-7f7bb9f0-12
0.340
CHR-SOS-70e4c98a-9
0.340
MAR-TRE-04c86cea-95
0.340
SAD-SAT-24589cd1-4
0.337
MAK-UNK-c749d764-17
0.337
DAR-DIA-842b4336-14
0.337
MAK-UNK-c749d764-13
0.337
MAR-TRE-7f7bb9f0-97
0.337
CHR-SOS-e960e883-3
0.337
MAR-TRE-7f7bb9f0-38
0.337
MAR-TRE-7f7bb9f0-30
0.337
NAU-LAT-64f4b287-10
0.333
MAR-TRE-2fd8122f-18
0.333
CHR-SOS-70e4c98a-7
0.333
MAR-TRE-7f7bb9f0-15
0.333
MAR-TRE-9c797165-48
0.333
MED-UNK-e6e8ef8a-7
0.333
MAR-TRE-b77b7921-80
0.333
DAR-DIA-842b4336-11
0.333
MAR-TRE-2fd8122f-27
0.333
WAR-XCH-b0339bbe-9
0.330
BAR-COM-21d20d65-7
0.330
DAR-DIA-23aa0b97-17
0.330
JOH-IMS-62aeb97d-4
0.329