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| SMILES: | O=C(N)C(NC(=O)C([NH3+])Cc1ccccc1)C(CC)C |
| InChI: | InChI=1/C15H23N3O2/c1-3-10(2)13(14(17)19)18-15(20)12(16)9-11-7-5-4-6-8-11/h4-8,10,12-13H,3,9,16H2,1-2H3,(H2,17,19)(H,18,20)/p+1/t10-,12-,13-/m1/s1 |
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Potential Energy Epot(MMFF94)=47.8635 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 278.376 g/mol | logS: -2.78398 | SlogP: -0.14423 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.140424 | Sterimol/B1: 2.3152 | Sterimol/B2: 2.94635 | Sterimol/B3: 5.36297 | |||
| Sterimol/B4: 6.82769 | Sterimol/L: 15.4846 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 551.167 | Positive charged surface: 374.272 | Negative charged surface: 176.896 | Volume: 292.25 | |||
| Hydrophobic surface: 343.449 | Hydrophilic surface: 207.718 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 1 | |||
| 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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