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| SMILES: | O(C(C)(C)C)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)NC(C(CC)C)C(=O)N N |
| InChI: | InChI=1/C22H33N5O4/c1-6-13(2)18(20(29)27-23)26-19(28)17(25-21(30)31-22(3,4)5)11-14-12-24-16-10-8-7-9-15(14)16/h7-10,12-13,17-18,24H,6,11,23H2,1-5H3,(H,25,30)(H,26,28)(H,27,29)/t13-,17+,18-/m0/s1 |
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Potential Energy Epot(MMFF94)=123.196 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 431.537 g/mol | logS: -4.61786 | SlogP: 2.12447 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.106985 | Sterimol/B1: 3.74601 | Sterimol/B2: 4.82648 | Sterimol/B3: 7.33451 | |||
| Sterimol/B4: 7.56296 | Sterimol/L: 15.5618 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 729.797 | Positive charged surface: 474.019 | Negative charged surface: 252.282 | Volume: 421.5 | |||
| Hydrophobic surface: 429.662 | Hydrophilic surface: 300.135 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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.