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| SMILES: | Oc1ccc(cc1)CC(NC(=O)CNC(=O)C(N)C)C(=O)N |
| InChI: | InChI=1/C14H20N4O4/c1-8(15)14(22)17-7-12(20)18-11(13(16)21)6-9-2-4-10(19)5-3-9/h2-5,8,11,19H,6-7,15H2,1H3,(H2,16,21)(H,17,22)(H,18,20)/t8-,11-/m0/s1 |
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Potential Energy Epot(MMFF94)=78.1895 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 308.338 g/mol | logS: -1.70023 | SlogP: -1.63183 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0870242 | Sterimol/B1: 2.31083 | Sterimol/B2: 4.80872 | Sterimol/B3: 5.07108 | |||
| Sterimol/B4: 7.32734 | Sterimol/L: 14.5121 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 564.538 | Positive charged surface: 365.771 | Negative charged surface: 198.766 | Volume: 287.75 | |||
| Hydrophobic surface: 262.771 | Hydrophilic surface: 301.767 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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
