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| SMILES: | O=C(Nc1ccc([N+](=O)[O-])cc1)C(NC(=O)C(NC(=O)C([NH3+])C(CC)C) Cc1ccccc1)CCCC[NH3+] |
| InChI: | InChI=1/C27H38N6O5/c1-3-18(2)24(29)27(36)32-23(17-19-9-5-4-6-10-19)26(35)31-22(11-7-8-16-28)25(34)30-20-12-14-21(15-13-20)33(37)38/h4-6,9-10,12-15,18,22-24H,3,7-8,11,16-17,28-29H2,1-2H3,(H,30,34)(H,31,35)(H,32,36)/p+2/t18-,22+,23+,24-/m1/s1 |
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Potential Energy Epot(MMFF94)=110.285 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 528.654 g/mol | logS: -5.73693 | SlogP: 0.81437 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0800831 | Sterimol/B1: 2.50596 | Sterimol/B2: 6.27528 | Sterimol/B3: 7.19581 | |||
| Sterimol/B4: 9.3511 | Sterimol/L: 22.0884 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 899.317 | Positive charged surface: 595.932 | Negative charged surface: 303.385 | Volume: 525.625 | |||
| Hydrophobic surface: 567.083 | Hydrophilic surface: 332.234 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 2 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
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