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| SMILES: | O1C2C(CC3C(C2)(CCCC3=C)C)C(C[NH+]2CCCCC2c2cccnc2)C1=O |
| InChI: | InChI=1/C25H34N2O2/c1-17-7-5-10-25(2)14-23-19(13-21(17)25)20(24(28)29-23)16-27-12-4-3-9-22(27)18-8-6-11-26-15-18/h6,8,11,15,19-23H,1,3-5,7,9-10,12-14,16H2,2H3/p+1/t19-,20-,21+,22-,23-,25-/m1/s1 |
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Potential Energy Epot(MMFF94)=63.6061 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 395.567 g/mol | logS: -4.52555 | SlogP: 3.6012 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0769303 | Sterimol/B1: 2.14826 | Sterimol/B2: 5.48696 | Sterimol/B3: 5.8078 | |||
| Sterimol/B4: 6.28905 | Sterimol/L: 16.2966 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 646.441 | Positive charged surface: 490.477 | Negative charged surface: 155.965 | Volume: 410.75 | |||
| Hydrophobic surface: 545.319 | Hydrophilic surface: 101.122 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 6 | ||||||
| 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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