 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O(C(C)(C)C)C(=O)NCCCCNc1ncccc1C(=O)[O-] |
| InChI: | InChI=1/C15H23N3O4/c1-15(2,3)22-14(21)18-9-5-4-8-16-12-11(13(19)20)7-6-10-17-12/h6-7,10H,4-5,8-9H2,1-3H3,(H,16,17)(H,18,21)(H,19,20)/p-1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=-0.649999 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 308.358 g/mol | logS: -2.09887 | SlogP: 1.1619 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0226602 | Sterimol/B1: 2.41777 | Sterimol/B2: 4.05521 | Sterimol/B3: 4.86919 | |||
| Sterimol/B4: 5.26967 | Sterimol/L: 19.3661 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 606.177 | Positive charged surface: 421.605 | Negative charged surface: 184.572 | Volume: 301.75 | |||
| Hydrophobic surface: 403.639 | Hydrophilic surface: 202.538 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
|
