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| SMILES: | O=C(NCC(=O)[O-])C(NC(=O)C(NC(=O)C([NH3+])CCCC[NH3+])C)Cc1ccc cc1 |
| InChI: | InChI=1/C20H31N5O5/c1-13(24-19(29)15(22)9-5-6-10-21)18(28)25-16(20(30)23-12-17(26)27)11-14-7-3-2-4-8-14/h2-4,7-8,13,15-16H,5-6,9-12,21-22H2,1H3,(H,23,30)(H,24,29)(H,25,28)(H,26,27)/p+1/t13-,15-,16-/m0/s1 |
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Potential Energy Epot(MMFF94)=81.9861 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 422.506 g/mol | logS: -2.46037 | SlogP: -3.89263 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0674659 | Sterimol/B1: 2.37213 | Sterimol/B2: 3.07167 | Sterimol/B3: 5.01834 | |||
| Sterimol/B4: 9.03766 | Sterimol/L: 19.4109 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 716.446 | Positive charged surface: 503.672 | Negative charged surface: 212.773 | Volume: 413.375 | |||
| Hydrophobic surface: 374.577 | Hydrophilic surface: 341.869 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 2 | |||
| 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: 0 | ||||
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