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| SMILES: | O=C(NC(CC(C)C)C(=O)NCC(=O)NO)C1[NH2+]CCC1 |
| InChI: | InChI=1/C13H24N4O4/c1-8(2)6-10(12(19)15-7-11(18)17-21)16-13(20)9-4-3-5-14-9/h8-10,14,21H,3-7H2,1-2H3,(H,15,19)(H,16,20)(H,17,18)/p+1/t9-,10+/m0/s1 |
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Potential Energy Epot(MMFF94)=56.5239 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 301.367 g/mol | logS: -1.87198 | SlogP: -2.1353 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0905816 | Sterimol/B1: 2.21902 | Sterimol/B2: 2.99577 | Sterimol/B3: 4.13611 | |||
| Sterimol/B4: 7.37072 | Sterimol/L: 17.045 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 554.042 | Positive charged surface: 394.425 | Negative charged surface: 159.617 | Volume: 291.875 | |||
| Hydrophobic surface: 280.894 | Hydrophilic surface: 273.148 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 1 | |||
| 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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