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| SMILES: | o1c2nc(nc(NCCN(Cc3occc3)C3CCCC3)c2c(C(OCC)=O)c1C)C |
| InChI: | InChI=1/C23H30N4O4/c1-4-29-23(28)19-15(2)31-22-20(19)21(25-16(3)26-22)24-11-12-27(17-8-5-6-9-17)14-18-10-7-13-30-18/h7,10,13,17H,4-6,8-9,11-12,14H2,1-3H3,(H,24,25,26) |
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Potential Energy Epot(MMFF94)=122.784 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 426.517 g/mol | logS: -5.99319 | SlogP: 4.73244 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0961834 | Sterimol/B1: 2.48487 | Sterimol/B2: 3.48002 | Sterimol/B3: 5.90796 | |||
| Sterimol/B4: 11.4449 | Sterimol/L: 18.4869 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 729.116 | Positive charged surface: 474.833 | Negative charged surface: 248.891 | Volume: 412.625 | |||
| Hydrophobic surface: 584.261 | Hydrophilic surface: 144.855 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | 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: 0 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules
