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| SMILES: | Oc1ccc(cc1)C1CCCCC1(NC(=O)C[NH+]1CCN(CC1)c1ccccc1)C |
| InChI: | InChI=1/C25H33N3O2/c1-25(14-6-5-9-23(25)20-10-12-22(29)13-11-20)26-24(30)19-27-15-17-28(18-16-27)21-7-3-2-4-8-21/h2-4,7-8,10-13,23,29H,5-6,9,14-19H2,1H3,(H,26,30)/p+1/t23-,25+/m1/s1 |
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Potential Energy Epot(MMFF94)=126.861 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 408.566 g/mol | logS: -4.44576 | SlogP: 2.3298 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0660161 | Sterimol/B1: 2.15594 | Sterimol/B2: 5.15193 | Sterimol/B3: 5.94882 | |||
| Sterimol/B4: 7.55388 | Sterimol/L: 18.8094 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 722.388 | Positive charged surface: 518.816 | Negative charged surface: 203.571 | Volume: 426.625 | |||
| Hydrophobic surface: 612.33 | Hydrophilic surface: 110.058 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
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