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| SMILES: | OC1CC(N(C1)C(=O)C1N(CCC1)C(OCc1ccccc1)=O)C(=O)NCC(=O)N |
| InChI: | InChI=1/C20H26N4O6/c21-17(26)10-22-18(27)16-9-14(25)11-24(16)19(28)15-7-4-8-23(15)20(29)30-12-13-5-2-1-3-6-13/h1-3,5-6,14-16,25H,4,7-12H2,(H2,21,26)(H,22,27)/t14-,15+,16-/m1/s1 |
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Potential Energy Epot(MMFF94)=100.981 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 418.45 g/mol | logS: -2.72 | SlogP: -0.3827 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0963416 | Sterimol/B1: 4.04246 | Sterimol/B2: 4.63432 | Sterimol/B3: 6.33896 | |||
| Sterimol/B4: 7.27882 | Sterimol/L: 17.0851 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 715.759 | Positive charged surface: 504.655 | Negative charged surface: 211.104 | Volume: 386.625 | |||
| Hydrophobic surface: 477.852 | Hydrophilic surface: 237.907 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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.