 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O=C([O-])c1cc2nc(n(c2cc1)C(C)C)C(NC(=O)CCC)Cc1ccccc1 |
| InChI: | InChI=1/C23H27N3O3/c1-4-8-21(27)24-19(13-16-9-6-5-7-10-16)22-25-18-14-17(23(28)29)11-12-20(18)26(22)15(2)3/h5-7,9-12,14-15,19H,4,8,13H2,1-3H3,(H,24,27)(H,28,29)/p-1/t19-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=47.0527 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 392.479 g/mol | logS: -5.11453 | SlogP: 3.37177 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.132245 | Sterimol/B1: 2.29666 | Sterimol/B2: 3.5087 | Sterimol/B3: 5.13 | |||
| Sterimol/B4: 9.66116 | Sterimol/L: 16.5896 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 679.865 | Positive charged surface: 403.985 | Negative charged surface: 275.88 | Volume: 396.25 | |||
| Hydrophobic surface: 487.299 | Hydrophilic surface: 192.566 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
|
