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| SMILES: | O(C(=O)C(NC(=O)C(NC(=O)C1[NH2+]CCC1)Cc1c2c([nH]c1)cccc2)Cc1c cccc1)C |
| InChI: | InChI=1/C26H30N4O4/c1-34-26(33)23(14-17-8-3-2-4-9-17)30-25(32)22(29-24(31)21-12-7-13-27-21)15-18-16-28-20-11-6-5-10-19(18)20/h2-6,8-11,16,21-23,27-28H,7,12-15H2,1H3,(H,29,31)(H,30,32)/p+1/t21-,22+,23-/m0/s1 |
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Potential Energy Epot(MMFF94)=88.4857 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 463.558 g/mol | logS: -4.58742 | SlogP: 0.82144 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.272017 | Sterimol/B1: 2.17851 | Sterimol/B2: 2.48331 | Sterimol/B3: 8.41685 | |||
| Sterimol/B4: 13.6125 | Sterimol/L: 14.7584 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 763.03 | Positive charged surface: 526.256 | Negative charged surface: 232.56 | Volume: 453.75 | |||
| Hydrophobic surface: 598.27 | Hydrophilic surface: 164.76 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | 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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