Molecular Properties | |
SMILES: | COc1ccccc1CNC(=O)Cn1c(=O)c(=O)n(Cc2ccc(C)cc2)c2ncccc21 |
MW: | 444.18 |
Fraction sp3: | 0.2 |
HBA: | 7 |
HBD: | 1 |
Rotatable Bonds: | 7 |
TPSA: | 95.22 |
cLogP: | 2.24 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Source | |
Mcule: | MCULE-6301024211 |
MolPort: | MolPort-010-670-047 |
diketo group
Filter82_pyridinium
dyes5A(27)
MAR-TRE-04c86cea-74
0.742
MAR-TRE-f6f5f473-66
0.714
MAR-TRE-d0525fbf-43
0.706
MAR-TRE-04c86cea-73
0.678
MAR-TRE-4b834d9a-8
0.636
MAR-TRE-04c86cea-70
0.611
MAR-TRE-74c6519b-75
0.593
MAR-TRE-d0525fbf-38
0.588
MAR-TRE-f6f5f473-40
0.573
MAR-TRE-f6f5f473-54
0.557
MAR-TRE-b77b7921-19
0.553
MAR-TRE-74c6519b-73
0.549
MAR-TRE-4b834d9a-93
0.540
MAR-TRE-4b834d9a-95
0.527
MAR-TRE-74c6519b-78
0.521
MAR-TRE-04c86cea-25
0.515
MAR-TRE-f6f5f473-92
0.514
MAR-TRE-4b834d9a-33
0.500
MAR-TRE-04c86cea-55
0.500
MAR-TRE-3e4e6814-35
0.490
MAR-TRE-d0525fbf-28
0.485
MAR-TRE-4b834d9a-51
0.481
MAR-TRE-4b834d9a-55
0.479
MAR-TRE-d0525fbf-23
0.475
MAR-TRE-3e4e6814-5
0.463
MAR-TRE-f6f5f473-61
0.462
MAR-TRE-9c797165-25
0.456
MAR-TRE-74c6519b-25
0.450
MAR-TRE-4b834d9a-99
0.444
MAR-TRE-7f7bb9f0-85
0.443
MAR-TRE-4b834d9a-70
0.442
MAR-TRE-f6f5f473-68
0.442
MAR-TRE-f6f5f473-89
0.441
MAR-TRE-3e4e6814-21
0.438
MAR-TRE-74c6519b-6
0.437
MAR-TRE-67513f76-27
0.434
MAR-TRE-4b834d9a-39
0.434
MAR-TRE-4b834d9a-40
0.434
MAR-TRE-f6f5f473-12
0.434
MAR-TRE-b77b7921-48
0.431
MAR-TRE-f6f5f473-34
0.427
MAR-TRE-3e4e6814-90
0.427
MAR-TRE-7f7bb9f0-39
0.427
MAR-TRE-d0525fbf-12
0.426
MAR-TRE-f6f5f473-93
0.426
MAR-TRE-74c6519b-5
0.421
MAR-TRE-74c6519b-10
0.419
MAR-TRE-74c6519b-77
0.418
MAR-TRE-4b834d9a-25
0.417
MAR-TRE-74c6519b-30
0.415
MAR-TRE-b77b7921-20
0.409
MAR-TRE-b77b7921-29
0.407
MAR-TRE-4b834d9a-15
0.407
MAR-TRE-d0525fbf-71
0.407
MAR-TRE-3e4e6814-4
0.405
MAR-TRE-74c6519b-9
0.404
MAR-TRE-74c6519b-59
0.402
MAR-TRE-f6f5f473-17
0.402
MAR-TRE-4b834d9a-3
0.400
MAR-TRE-b77b7921-54
0.400
MAR-TRE-04c86cea-69
0.400
MAR-TRE-f6f5f473-55
0.400
MAR-TRE-74c6519b-40
0.400
MAR-TRE-4b834d9a-76
0.398
MAR-TRE-b77b7921-11
0.398
MAR-TRE-d0525fbf-3
0.396
MAR-TRE-3e4e6814-70
0.396
MAR-TRE-74c6519b-39
0.396
MAR-TRE-74c6519b-86
0.394
MAR-TRE-3e4e6814-71
0.394
MAR-TRE-74c6519b-36
0.394
MAR-TRE-d0525fbf-7
0.393
MAR-TRE-f6f5f473-43
0.393
MAR-TRE-b77b7921-69
0.393
MAR-TRE-7f7bb9f0-73
0.391
MAR-TRE-b77b7921-23
0.391
MAR-TRE-d0525fbf-39
0.391
MAR-TRE-04c86cea-33
0.389
MAR-TRE-74c6519b-45
0.387
MAR-TRE-7f7bb9f0-17
0.386
MAR-TRE-f6f5f473-88
0.385
MAR-TRE-4b834d9a-5
0.385
MAR-TRE-4b834d9a-18
0.385
MAR-TRE-d0525fbf-4
0.384
MAR-TRE-4b834d9a-9
0.384
MAR-TRE-3e4e6814-14
0.383
MAR-TRE-04c86cea-80
0.383
MAR-TRE-d0525fbf-44
0.383
MAR-TRE-f6f5f473-42
0.383
MAR-TRE-67513f76-2
0.382
MAR-TRE-4b834d9a-7
0.382
MAR-TRE-f6f5f473-21
0.382
MAR-TRE-d0525fbf-22
0.381
MAR-TRE-7f7bb9f0-5
0.381
MAR-TRE-74c6519b-92
0.380
MAR-TRE-4b834d9a-14
0.380
MAR-TRE-3e4e6814-11
0.378
MAR-TRE-f6f5f473-50
0.378
MAR-TRE-3e4e6814-12
0.377
MAR-TRE-d0525fbf-70
0.377