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| SMILES: | O=C(Nc1cc([N+](=O)[O-])ccc1)C[NH+]1C2CC(NC(=O)NC3CCCCC3)CC1C C2 |
| InChI: | InChI=1/C22H31N5O4/c28-21(23-16-7-4-8-20(11-16)27(30)31)14-26-18-9-10-19(26)13-17(12-18)25-22(29)24-15-5-2-1-3-6-15/h4,7-8,11,15,17-19H,1-3,5-6,9-10,12-14H2,(H,23,28)(H2,24,25,29)/p+1/t17-,18+,19- |
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Potential Energy Epot(MMFF94)=44.8154 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 430.529 g/mol | logS: -4.84039 | SlogP: 1.7435 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0359138 | Sterimol/B1: 2.71256 | Sterimol/B2: 3.24113 | Sterimol/B3: 4.96347 | |||
| Sterimol/B4: 6.14371 | Sterimol/L: 22.725 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 730.958 | Positive charged surface: 490.243 | Negative charged surface: 240.715 | Volume: 415.375 | |||
| Hydrophobic surface: 557.498 | Hydrophilic surface: 173.46 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 2 | ||||||
| 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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