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| SMILES: | O=C1N(C=Nc2c1cccc2)CC1CCC(CC1)C(=O)NC(C(CC)C)C(=O)[O-] |
| InChI: | InChI=1/C22H29N3O4/c1-3-14(2)19(22(28)29)24-20(26)16-10-8-15(9-11-16)12-25-13-23-18-7-5-4-6-17(18)21(25)27/h4-7,13-16,19H,3,8-12H2,1-2H3,(H,24,26)(H,28,29)/p-1/t14-,15-,16+,19+/m1/s1 |
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Potential Energy Epot(MMFF94)=45.5145 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 398.483 g/mol | logS: -4.4453 | SlogP: 1.8894 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.129866 | Sterimol/B1: 2.2213 | Sterimol/B2: 2.49802 | Sterimol/B3: 6.56033 | |||
| Sterimol/B4: 8.51719 | Sterimol/L: 17.5856 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 637.766 | Positive charged surface: 398.613 | Negative charged surface: 239.153 | Volume: 391.375 | |||
| Hydrophobic surface: 441.259 | Hydrophilic surface: 196.507 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 2 | 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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