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| SMILES: | O=C(NCCCN(CC)CC)c1ccc(Nc2c3c(ncc2)cc2c(c3)cccc2)cc1 |
| InChI: | InChI=1/C27H30N4O/c1-3-31(4-2)17-7-15-29-27(32)20-10-12-23(13-11-20)30-25-14-16-28-26-19-22-9-6-5-8-21(22)18-24(25)26/h5-6,8-14,16,18-19H,3-4,7,15,17H2,1-2H3,(H,28,30)(H,29,32) |
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Potential Energy Epot(MMFF94)=120.568 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 426.564 g/mol | logS: -6.37183 | SlogP: 5.5933 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0335792 | Sterimol/B1: 2.21246 | Sterimol/B2: 2.54432 | Sterimol/B3: 5.92737 | |||
| Sterimol/B4: 7.91341 | Sterimol/L: 24.1286 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 779.784 | Positive charged surface: 506.028 | Negative charged surface: 257.383 | Volume: 437.875 | |||
| Hydrophobic surface: 658.357 | Hydrophilic surface: 121.427 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 1 | ||||
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