Molecular Properties | |
SMILES: | COc1cc(CNC(=O)Cn2c(=O)n(-c3ccccc3)c3ncccc32)cc(OC)c1 |
MW: | 418.16 |
Fraction sp3: | 0.17 |
HBA: | 7 |
HBD: | 1 |
Rotatable Bonds: | 7 |
TPSA: | 87.38 |
cLogP: | 2.52 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Source | |
Mcule: | MCULE-4000425474 |
MolPort: | MolPort-028-858-906 |
MAR-TRE-7f7bb9f0-70
0.795
MAR-TRE-04c86cea-58
0.765
MAR-TRE-f6f5f473-94
0.722
MAR-TRE-74c6519b-45
0.713
MAR-TRE-4b834d9a-23
0.694
MAR-TRE-f6f5f473-34
0.690
MAR-TRE-74c6519b-77
0.678
MAR-TRE-f6f5f473-20
0.671
MAR-TRE-04c86cea-21
0.671
MAR-TRE-04c86cea-52
0.671
MAR-TRE-04c86cea-60
0.659
MAR-TRE-7f7bb9f0-3
0.656
MAR-TRE-3e4e6814-18
0.643
MAR-TRE-3e4e6814-21
0.622
MAR-TRE-04c86cea-33
0.617
MAR-TRE-d0525fbf-37
0.615
MAR-TRE-d0525fbf-9
0.615
MAR-TRE-b77b7921-27
0.615
MAR-TRE-04c86cea-69
0.614
MAR-TRE-f6f5f473-55
0.614
MAR-TRE-d0525fbf-68
0.611
MAR-TRE-b77b7921-43
0.609
MAR-TRE-04c86cea-45
0.607
MAR-TRE-d0525fbf-6
0.606
MAR-TRE-3e4e6814-2
0.606
MAR-TRE-f6f5f473-53
0.602
MAR-TRE-d0525fbf-8
0.600
MAR-TRE-3e4e6814-73
0.596
MAR-TRE-4b834d9a-36
0.591
MAR-TRE-3e4e6814-69
0.590
MAR-TRE-b77b7921-98
0.587
MAR-TRE-b77b7921-48
0.573
MAR-TRE-04c86cea-80
0.571
MAR-TRE-d0525fbf-12
0.568
MAR-TRE-d0525fbf-70
0.567
MAR-TRE-d0525fbf-3
0.562
MAR-TRE-4b834d9a-60
0.562
MAR-TRE-d0525fbf-2
0.561
MAR-TRE-d0525fbf-44
0.556
MAR-TRE-74c6519b-39
0.554
MAR-TRE-74c6519b-72
0.551
MAR-TRE-f6f5f473-17
0.543
MAR-TRE-74c6519b-30
0.543
MAR-TRE-04c86cea-70
0.542
MAR-TRE-7f7bb9f0-1
0.540
MAR-TRE-d0525fbf-71
0.540
MAR-TRE-67513f76-11
0.538
MAR-TRE-4b834d9a-69
0.537
MAR-TRE-f6f5f473-22
0.536
MAR-TRE-74c6519b-70
0.536
MAR-TRE-7f7bb9f0-73
0.535
MAR-TRE-b77b7921-100
0.527
MAR-TRE-4b834d9a-35
0.526
MAR-TRE-74c6519b-92
0.516
MAR-TRE-f6f5f473-68
0.510
MAR-TRE-9c797165-78
0.505
MAR-TRE-d0525fbf-21
0.505
MAR-TRE-9c797165-23
0.500
MAR-TRE-f6f5f473-12
0.500
MAR-TRE-3e4e6814-86
0.500
MAR-TRE-74c6519b-86
0.500
MAR-TRE-b77b7921-20
0.500
MAR-TRE-4b834d9a-54
0.495
MAR-TRE-4b834d9a-32
0.495
MAR-TRE-9c797165-85
0.490
MAR-TRE-4b834d9a-76
0.490
MAR-TRE-7f7bb9f0-22
0.485
MAR-TRE-3e4e6814-4
0.480
MAR-TRE-b77b7921-59
0.474
MAR-TRE-04c86cea-57
0.465
MAR-TRE-3e4e6814-25
0.465
MAR-TRE-4b834d9a-3
0.464
MAR-TRE-04c86cea-20
0.462
MAR-TRE-4b834d9a-39
0.457
MAR-TRE-d0525fbf-89
0.456
MAR-TRE-04c86cea-56
0.455
MAR-TRE-7f7bb9f0-78
0.452
MAR-TRE-7f7bb9f0-71
0.451
MAR-TRE-67513f76-23
0.443
MAR-TRE-3e4e6814-5
0.441
MAR-TRE-f6f5f473-82
0.440
MAR-TRE-b77b7921-68
0.439
MAR-TRE-3e4e6814-60
0.437
MAR-TRE-67513f76-62
0.423
MAR-TRE-3e4e6814-75
0.423
MAR-TRE-67513f76-15
0.421
MAR-TRE-3e4e6814-26
0.417
MAR-TRE-d0525fbf-22
0.411
MAR-TRE-3e4e6814-12
0.410
MAR-TRE-3e4e6814-7
0.408
MAR-TRE-f6f5f473-88
0.404
MAR-TRE-67513f76-72
0.404
MAR-TRE-3e4e6814-14
0.402
MAR-TRE-f6f5f473-72
0.402
MAR-TRE-04c86cea-25
0.398
MAR-TRE-f6f5f473-43
0.398
MAR-TRE-d0525fbf-23
0.398
MAR-TRE-9c797165-25
0.394
MAR-TRE-3e4e6814-72
0.394
MAR-TRE-b77b7921-54
0.392