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| SMILES: | O=C(NC(C(CC)C)C(=O)[O-])C1[NH+](CCC1)CC(NC(=O)C([NH3+])CC(C) C)Cc1ccccc1 |
| InChI: | InChI=1/C26H42N4O4/c1-5-18(4)23(26(33)34)29-25(32)22-12-9-13-30(22)16-20(15-19-10-7-6-8-11-19)28-24(31)21(27)14-17(2)3/h6-8,10-11,17-18,20-23H,5,9,12-16,27H2,1-4H3,(H,28,31)(H,29,32)(H,33,34)/p+1/t18-,20-,21-,22+,23-/m1/s1 |
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Potential Energy Epot(MMFF94)=99.1039 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 475.654 g/mol | logS: -4.91958 | SlogP: -1.30143 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.157973 | Sterimol/B1: 2.89367 | Sterimol/B2: 5.23932 | Sterimol/B3: 7.05467 | |||
| Sterimol/B4: 7.57307 | Sterimol/L: 18.2617 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 795.186 | Positive charged surface: 566.524 | Negative charged surface: 228.662 | Volume: 498.75 | |||
| Hydrophobic surface: 579.646 | Hydrophilic surface: 215.54 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 2 | |||
| Chiral centers: 5 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
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