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| SMILES: | O1c2c(C=C(c3[nH]c4c(n3)cccc4)C1=O)ccc(O)c2C[NH+]1CCCCC1CC |
| InChI: | InChI=1/C24H25N3O3/c1-2-16-7-5-6-12-27(16)14-18-21(28)11-10-15-13-17(24(29)30-22(15)18)23-25-19-8-3-4-9-20(19)26-23/h3-4,8-11,13,16,28H,2,5-7,12,14H2,1H3,(H,25,26)/p+1/t16-/m0/s1 |
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Potential Energy Epot(MMFF94)=52.9549 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 404.49 g/mol | logS: -5.56825 | SlogP: 3.3419 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0653597 | Sterimol/B1: 2.57709 | Sterimol/B2: 2.87124 | Sterimol/B3: 7.10693 | |||
| Sterimol/B4: 7.45926 | Sterimol/L: 19.9724 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 682.624 | Positive charged surface: 466.063 | Negative charged surface: 216.561 | Volume: 391.5 | |||
| Hydrophobic surface: 550.049 | Hydrophilic surface: 132.575 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 1 | ||||||
| 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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