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| SMILES: | O(C(C)(C)C)C(=O)NC(Cc1[nH+]c[nH]c1)C(=O)N1CCCC1C(=O)N |
| InChI: | InChI=1/C16H25N5O4/c1-16(2,3)25-15(24)20-11(7-10-8-18-9-19-10)14(23)21-6-4-5-12(21)13(17)22/h8-9,11-12H,4-7H2,1-3H3,(H2,17,22)(H,18,19)(H,20,24)/p+1/t11-,12-/m0/s1 |
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Potential Energy Epot(MMFF94)=33.1383 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 352.415 g/mol | logS: -2.2812 | SlogP: -0.25913 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.127465 | Sterimol/B1: 2.63421 | Sterimol/B2: 3.46923 | Sterimol/B3: 5.88193 | |||
| Sterimol/B4: 8.29418 | Sterimol/L: 14.8476 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 611.555 | Positive charged surface: 480.92 | Negative charged surface: 130.636 | Volume: 338.25 | |||
| Hydrophobic surface: 324.973 | Hydrophilic surface: 286.582 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | 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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