 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O=C1N(c2ccc(cc2NC(CC)CC)C(=O)[O-])C(CC1)(CN)CO |
| InChI: | InChI=1/C18H27N3O4/c1-3-13(4-2)20-14-9-12(17(24)25)5-6-15(14)21-16(23)7-8-18(21,10-19)11-22/h5-6,9,13,20,22H,3-4,7-8,10-11,19H2,1-2H3,(H,24,25)/p-1/t18-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=94.5328 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 348.423 g/mol | logS: -2.2866 | SlogP: 0.4672 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.392175 | Sterimol/B1: 2.52915 | Sterimol/B2: 4.67924 | Sterimol/B3: 6.99219 | |||
| Sterimol/B4: 7.52842 | Sterimol/L: 11.9113 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 565.341 | Positive charged surface: 356.724 | Negative charged surface: 208.618 | Volume: 343.625 | |||
| Hydrophobic surface: 319.353 | Hydrophilic surface: 245.988 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | 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 | ||||
|
