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| SMILES: | O(Cc1ccc(cc1)C(=O)NNC(=O)CNC(=O)C1CCCCC1)c1ccccc1 |
| InChI: | InChI=1/C23H27N3O4/c27-21(15-24-22(28)18-7-3-1-4-8-18)25-26-23(29)19-13-11-17(12-14-19)16-30-20-9-5-2-6-10-20/h2,5-6,9-14,18H,1,3-4,7-8,15-16H2,(H,24,28)(H,25,27)(H,26,29) |
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Potential Energy Epot(MMFF94)=99.2493 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 409.486 g/mol | logS: -5.66087 | SlogP: 2.9895 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0168485 | Sterimol/B1: 2.90344 | Sterimol/B2: 3.46276 | Sterimol/B3: 3.64143 | |||
| Sterimol/B4: 7.07173 | Sterimol/L: 25.1333 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 752.983 | Positive charged surface: 474.309 | Negative charged surface: 278.674 | Volume: 398.75 | |||
| Hydrophobic surface: 597.417 | Hydrophilic surface: 155.566 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| 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: no related molecules available.