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| SMILES: | O(CC(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)Nc1ccccc1)c1ccc([N+](=O)[ O-])cc1 |
| InChI: | InChI=1/C28H31N3O5/c1-20(2)17-26(28(33)29-23-11-7-4-8-12-23)30-27(32)22(18-21-9-5-3-6-10-21)19-36-25-15-13-24(14-16-25)31(34)35/h3-16,20,22,26H,17-19H2,1-2H3,(H,29,33)(H,30,32)/t22-,26-/m1/s1 |
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Potential Energy Epot(MMFF94)=151.001 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 489.572 g/mol | logS: -7.53976 | SlogP: 5.00207 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.104228 | Sterimol/B1: 2.20232 | Sterimol/B2: 4.6903 | Sterimol/B3: 4.79049 | |||
| Sterimol/B4: 10.1167 | Sterimol/L: 21.9513 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 797.494 | Positive charged surface: 450.53 | Negative charged surface: 346.963 | Volume: 471.875 | |||
| Hydrophobic surface: 626.912 | Hydrophilic surface: 170.582 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.