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| SMILES: | O=C1N2C(=Nc3c1ccc(c3)C(OCC(=O)NC(C)c1ccccc1)=O)CCCCC2 |
| InChI: | InChI=1/C24H25N3O4/c1-16(17-8-4-2-5-9-17)25-22(28)15-31-24(30)18-11-12-19-20(14-18)26-21-10-6-3-7-13-27(21)23(19)29/h2,4-5,8-9,11-12,14,16H,3,6-7,10,13,15H2,1H3,(H,25,28)/t16-/m1/s1 |
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Potential Energy Epot(MMFF94)=76.4539 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 419.481 g/mol | logS: -5.37094 | SlogP: 3.8761 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.021458 | Sterimol/B1: 2.12822 | Sterimol/B2: 3.11891 | Sterimol/B3: 5.24732 | |||
| Sterimol/B4: 5.4737 | Sterimol/L: 23.0535 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 727.863 | Positive charged surface: 458.245 | Negative charged surface: 269.619 | Volume: 401.625 | |||
| Hydrophobic surface: 581.601 | Hydrophilic surface: 146.262 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| 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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Ions/Tautomers related molecules: no related molecules available.