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| SMILES: | O(Cc1ccccc1)C(=O)NC(CCC(=O)N)C(=O)Nc1cc(ccc1)C |
| InChI: | InChI=1/C20H23N3O4/c1-14-6-5-9-16(12-14)22-19(25)17(10-11-18(21)24)23-20(26)27-13-15-7-3-2-4-8-15/h2-9,12,17H,10-11,13H2,1H3,(H2,21,24)(H,22,25)(H,23,26)/t17-/m0/s1 |
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Potential Energy Epot(MMFF94)=61.5359 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 369.421 g/mol | logS: -4.44043 | SlogP: 2.76042 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0327462 | Sterimol/B1: 3.0667 | Sterimol/B2: 4.02659 | Sterimol/B3: 5.06846 | |||
| Sterimol/B4: 7.74767 | Sterimol/L: 19.536 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 677.342 | Positive charged surface: 423.607 | Negative charged surface: 253.735 | Volume: 354.75 | |||
| Hydrophobic surface: 482.054 | Hydrophilic surface: 195.288 | |||||
| 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: no related molecules available.