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| SMILES: | O1C2C(CC3C(C2)(CCCC3=C)C)C(C[NH2+]CCc2c3cc(OC)ccc3[nH]c2)C1= O |
| InChI: | InChI=1/C26H34N2O3/c1-16-5-4-9-26(2)13-24-20(12-22(16)26)21(25(29)31-24)15-27-10-8-17-14-28-23-7-6-18(30-3)11-19(17)23/h6-7,11,14,20-22,24,27-28H,1,4-5,8-10,12-13,15H2,2-3H3/p+1/t20-,21-,22-,24-,26-/m1/s1 |
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Potential Energy Epot(MMFF94)=75.8158 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 423.577 g/mol | logS: -5.30034 | SlogP: 3.59657 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0413165 | Sterimol/B1: 2.34757 | Sterimol/B2: 4.0896 | Sterimol/B3: 5.23535 | |||
| Sterimol/B4: 7.36125 | Sterimol/L: 20.0447 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 733.656 | Positive charged surface: 539.056 | Negative charged surface: 190.366 | Volume: 434 | |||
| Hydrophobic surface: 569.532 | Hydrophilic surface: 164.124 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 5 | ||||||
| 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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