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| SMILES: | O(Cc1ccccc1)C(=O)NC(Cc1[nH+]c[nH]c1)C(=O)NC(CC(C)C)C(=O)N |
| InChI: | InChI=1/C20H27N5O4/c1-13(2)8-16(18(21)26)24-19(27)17(9-15-10-22-12-23-15)25-20(28)29-11-14-6-4-3-5-7-14/h3-7,10,12-13,16-17H,8-9,11H2,1-2H3,(H2,21,26)(H,22,23)(H,24,27)(H,25,28)/p+1/t16-,17+/m0/s1 |
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Potential Energy Epot(MMFF94)=32.953 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 402.475 g/mol | logS: -4.1805 | SlogP: 0.94887 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.104105 | Sterimol/B1: 3.34868 | Sterimol/B2: 5.88709 | Sterimol/B3: 6.20238 | |||
| Sterimol/B4: 6.54408 | Sterimol/L: 18.2182 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 729.702 | Positive charged surface: 522.984 | Negative charged surface: 206.717 | Volume: 393.375 | |||
| Hydrophobic surface: 423.455 | Hydrophilic surface: 306.247 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 2 | |||
| 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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