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| SMILES: | O(Cc1ccccc1)C(=O)NC(CCCCN)C(=O)Nc1ccc([N+](=O)[O-])cc1 |
| InChI: | InChI=1/C20H24N4O5/c21-13-5-4-8-18(23-20(26)29-14-15-6-2-1-3-7-15)19(25)22-16-9-11-17(12-10-16)24(27)28/h1-3,6-7,9-12,18H,4-5,8,13-14,21H2,(H,22,25)(H,23,26)/t18-/m0/s1 |
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Potential Energy Epot(MMFF94)=81.4023 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 400.435 g/mol | logS: -4.69116 | SlogP: 3.2237 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0401069 | Sterimol/B1: 2.81941 | Sterimol/B2: 2.94565 | Sterimol/B3: 4.3556 | |||
| Sterimol/B4: 11.2502 | Sterimol/L: 19.9481 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 712.557 | Positive charged surface: 420.661 | Negative charged surface: 291.896 | Volume: 371.375 | |||
| Hydrophobic surface: 477.205 | Hydrophilic surface: 235.352 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| 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: 1 | ||||
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Ions/Tautomers related molecules
