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| SMILES: | O(C(c1ccccc1C)c1ccccc1)C1CC2[NH+](C(C1)CCC2)CCC |
| InChI: | InChI=1/C25H33NO/c1-3-16-26-21-13-9-14-22(26)18-23(17-21)27-25(20-11-5-4-6-12-20)24-15-8-7-10-19(24)2/h4-8,10-12,15,21-23,25H,3,9,13-14,16-18H2,1-2H3/p+1/t21-,22+,23+,25-/m0/s1 |
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Potential Energy Epot(MMFF94)=75.2741 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 364.553 g/mol | logS: -5.45191 | SlogP: 4.57492 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.158357 | Sterimol/B1: 3.93475 | Sterimol/B2: 4.9126 | Sterimol/B3: 5.64916 | |||
| Sterimol/B4: 6.04959 | Sterimol/L: 16.4808 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 641.763 | Positive charged surface: 440.658 | Negative charged surface: 201.106 | Volume: 404.625 | |||
| Hydrophobic surface: 612.552 | Hydrophilic surface: 29.211 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 1 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 3 | ||||||
| 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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