 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O=C(N1CCC(CC1)C(=O)NC1CCCCC1)c1ccc(cc1)-c1ccccc1 |
| InChI: | InChI=1/C25H30N2O2/c28-24(26-23-9-5-2-6-10-23)21-15-17-27(18-16-21)25(29)22-13-11-20(12-14-22)19-7-3-1-4-8-19/h1,3-4,7-8,11-14,21,23H,2,5-6,9-10,15-18H2,(H,26,28) |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=90.2267 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 390.527 g/mol | logS: -5.80397 | SlogP: 4.6547 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0672267 | Sterimol/B1: 2.25812 | Sterimol/B2: 3.58667 | Sterimol/B3: 4.02458 | |||
| Sterimol/B4: 9.14749 | Sterimol/L: 19.1757 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 698.961 | Positive charged surface: 457.716 | Negative charged surface: 231.646 | Volume: 403.5 | |||
| Hydrophobic surface: 632.147 | Hydrophilic surface: 66.814 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | 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.