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| SMILES: | O=C(Nc1cccnc1)CC([NH2+]CCC[NH+](C)C)C(=O)[O-] |
| InChI: | InChI=1/C14H22N4O3/c1-18(2)8-4-7-16-12(14(20)21)9-13(19)17-11-5-3-6-15-10-11/h3,5-6,10,12,16H,4,7-9H2,1-2H3,(H,17,19)(H,20,21)/p+1/t12-/m1/s1 |
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Potential Energy Epot(MMFF94)=37.6475 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 295.363 g/mol | logS: -0.28486 | SlogP: -3.3733 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0368064 | Sterimol/B1: 2.19031 | Sterimol/B2: 4.3147 | Sterimol/B3: 4.93195 | |||
| Sterimol/B4: 6.39297 | Sterimol/L: 17.3032 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 581.607 | Positive charged surface: 450.257 | Negative charged surface: 131.35 | Volume: 294.125 | |||
| Hydrophobic surface: 381.837 | Hydrophilic surface: 199.77 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 2 | |||
| Chiral centers: 1 | ||||||
| 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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