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| SMILES: | O1CCN(CC1)CCN(C/C(=C\c1ccccc1)/CCCCC)C(=O)NC1CCCCC1 |
| InChI: | InChI=1/C27H43N3O2/c1-2-3-6-13-25(22-24-11-7-4-8-12-24)23-30(17-16-29-18-20-32-21-19-29)27(31)28-26-14-9-5-10-15-26/h4,7-8,11-12,22,26H,2-3,5-6,9-10,13-21,23H2,1H3,(H,28,31)/b25-22+ |
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Potential Energy Epot(MMFF94)=88.475 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 441.66 g/mol | logS: -5.5104 | SlogP: 5.3268 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0753324 | Sterimol/B1: 3.43417 | Sterimol/B2: 4.67225 | Sterimol/B3: 7.26931 | |||
| Sterimol/B4: 8.89975 | Sterimol/L: 18.349 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 797.326 | Positive charged surface: 610.331 | Negative charged surface: 186.995 | Volume: 475.875 | |||
| Hydrophobic surface: 730.555 | Hydrophilic surface: 66.771 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | 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: 1 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules
