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| SMILES: | O(CC)c1cc([N+](=O)[O-])c(NC(=O)CC([NH2+]CCC[NH+](C)C)C(=O)[O -])cc1 |
| InChI: | InChI=1/C17H26N4O6/c1-4-27-12-6-7-13(15(10-12)21(25)26)19-16(22)11-14(17(23)24)18-8-5-9-20(2)3/h6-7,10,14,18H,4-5,8-9,11H2,1-3H3,(H,19,22)(H,23,24)/p+1/t14-/m1/s1 |
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Potential Energy Epot(MMFF94)=58.9343 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 383.425 g/mol | logS: -2.71082 | SlogP: -2.4614 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0588861 | Sterimol/B1: 2.89675 | Sterimol/B2: 3.17822 | Sterimol/B3: 5.2103 | |||
| Sterimol/B4: 9.7045 | Sterimol/L: 18.8157 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 692.153 | Positive charged surface: 473.347 | Negative charged surface: 218.806 | Volume: 363 | |||
| Hydrophobic surface: 409.116 | Hydrophilic surface: 283.037 | |||||
| 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: 0 | ||||
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