 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | OC(=O)C(NC(=O)C1CCC(CC1)CNC(=O)C(N)C(CC)C)C(C)C |
| InChI: | InChI=1/C19H35N3O4/c1-5-12(4)15(20)18(24)21-10-13-6-8-14(9-7-13)17(23)22-16(11(2)3)19(25)26/h11-16H,5-10,20H2,1-4H3,(H,21,24)(H,22,23)(H,25,26)/t12-,13-,14-,15+,16+/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=73.0533 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 369.506 g/mol | logS: -2.38833 | SlogP: 1.5078 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.055397 | Sterimol/B1: 2.32113 | Sterimol/B2: 2.36024 | Sterimol/B3: 5.40407 | |||
| Sterimol/B4: 7.31699 | Sterimol/L: 19.3302 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 673.808 | Positive charged surface: 487.376 | Negative charged surface: 186.432 | Volume: 377.5 | |||
| Hydrophobic surface: 418.806 | Hydrophilic surface: 255.002 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
|
Ions/Tautomers related molecules: no related molecules available.