 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O(CC(=O)Nc1cc(C(=O)NCCCOC)c(N2CCCCC2)cc1)c1ccccc1 |
| InChI: | InChI=1/C24H31N3O4/c1-30-16-8-13-25-24(29)21-17-19(11-12-22(21)27-14-6-3-7-15-27)26-23(28)18-31-20-9-4-2-5-10-20/h2,4-5,9-12,17H,3,6-8,13-16,18H2,1H3,(H,25,29)(H,26,28) |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=156.129 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 425.529 g/mol | logS: -4.60379 | SlogP: 3.4607 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0329516 | Sterimol/B1: 2.54063 | Sterimol/B2: 3.52772 | Sterimol/B3: 3.85727 | |||
| Sterimol/B4: 13.9981 | Sterimol/L: 19.9646 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 777.743 | Positive charged surface: 580.395 | Negative charged surface: 197.349 | Volume: 421.25 | |||
| Hydrophobic surface: 679.506 | Hydrophilic surface: 98.237 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 0 | 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 | ||||
|
Ions/Tautomers related molecules: no related molecules available.