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| SMILES: | O=C1NC(=O)N(Cc2ccccc2)C(N)=C1N(C(=O)C1CCCCC1)CCCOC |
| InChI: | InChI=1/C22H30N4O4/c1-30-14-8-13-25(21(28)17-11-6-3-7-12-17)18-19(23)26(22(29)24-20(18)27)15-16-9-4-2-5-10-16/h2,4-5,9-10,17H,3,6-8,11-15,23H2,1H3,(H,24,27,29) |
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Potential Energy Epot(MMFF94)=68.8876 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 414.506 g/mol | logS: -4.45214 | SlogP: 2.578 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.142397 | Sterimol/B1: 4.04138 | Sterimol/B2: 4.27826 | Sterimol/B3: 4.94728 | |||
| Sterimol/B4: 8.33815 | Sterimol/L: 17.7792 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 663.31 | Positive charged surface: 486.81 | Negative charged surface: 176.499 | Volume: 400.375 | |||
| Hydrophobic surface: 514.908 | Hydrophilic surface: 148.402 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | 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: no related molecules available.