 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O(C)c1ccc(cc1)C(N1CCC(CC1)Cc1ccccc1)C(=O)NC1CCCC1 |
| InChI: | InChI=1/C26H34N2O2/c1-30-24-13-11-22(12-14-24)25(26(29)27-23-9-5-6-10-23)28-17-15-21(16-18-28)19-20-7-3-2-4-8-20/h2-4,7-8,11-14,21,23,25H,5-6,9-10,15-19H2,1H3,(H,27,29)/t25-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=116.314 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 406.57 g/mol | logS: -5.20673 | SlogP: 4.84527 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.068962 | Sterimol/B1: 2.52158 | Sterimol/B2: 2.95891 | Sterimol/B3: 4.8368 | |||
| Sterimol/B4: 10.6373 | Sterimol/L: 18.7209 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 727.585 | Positive charged surface: 532.532 | Negative charged surface: 195.053 | Volume: 427.375 | |||
| Hydrophobic surface: 697.788 | Hydrophilic surface: 29.797 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 0 | 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 | ||||
|
Ions/Tautomers related molecules
