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| SMILES: | O1C2C(C=C3C(C2)(CCCC3C)C)C(C[NH+]2CCN(CC2)c2ccc(OC)cc2)C1=O |
| InChI: | InChI=1/C26H36N2O3/c1-18-5-4-10-26(2)16-24-21(15-23(18)26)22(25(29)31-24)17-27-11-13-28(14-12-27)19-6-8-20(30-3)9-7-19/h6-9,15,18,21-22,24H,4-5,10-14,16-17H2,1-3H3/p+1/t18-,21-,22+,24-,26-/m1/s1 |
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Potential Energy Epot(MMFF94)=113.104 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 425.593 g/mol | logS: -4.99779 | SlogP: 2.7143 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0565358 | Sterimol/B1: 2.45938 | Sterimol/B2: 2.88476 | Sterimol/B3: 5.24519 | |||
| Sterimol/B4: 7.76956 | Sterimol/L: 22.2141 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 712.068 | Positive charged surface: 561.264 | Negative charged surface: 150.804 | Volume: 440.375 | |||
| Hydrophobic surface: 606.915 | Hydrophilic surface: 105.153 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | 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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