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| SMILES: | O=C(NC(CCCNC(=[NH2+])N)C=O)C(NC(=O)C)CC(C)C |
| InChI: | InChI=1/C14H27N5O3/c1-9(2)7-12(18-10(3)21)13(22)19-11(8-20)5-4-6-17-14(15)16/h8-9,11-12H,4-7H2,1-3H3,(H,18,21)(H,19,22)(H4,15,16,17)/p+1/t11-,12+/m1/s1 |
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Potential Energy Epot(MMFF94)=-44.7199 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 314.41 g/mol | logS: -2.2347 | SlogP: -2.3355 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.254556 | Sterimol/B1: 3.04836 | Sterimol/B2: 4.09122 | Sterimol/B3: 5.75281 | |||
| Sterimol/B4: 7.70978 | Sterimol/L: 15.8286 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 610.098 | Positive charged surface: 449.264 | Negative charged surface: 160.835 | Volume: 319.75 | |||
| Hydrophobic surface: 301.548 | Hydrophilic surface: 308.55 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 3 | |||
| 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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