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| SMILES: | O1CC1C(=O)CCCCCC1NC(=O)CNC(=O)C(NC(=O)C2N(CCC2)C1=O)C |
| InChI: | InChI=1/C20H30N4O6/c1-12-18(27)21-10-17(26)23-13(6-3-2-4-8-15(25)16-11-30-16)20(29)24-9-5-7-14(24)19(28)22-12/h12-14,16H,2-11H2,1H3,(H,21,27)(H,22,28)(H,23,26)/t12-,13-,14+,16-/m0/s1 |
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Potential Energy Epot(MMFF94)=157.565 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 422.482 g/mol | logS: -2.82854 | SlogP: -0.9849 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0468814 | Sterimol/B1: 2.4677 | Sterimol/B2: 2.91647 | Sterimol/B3: 4.25078 | |||
| Sterimol/B4: 9.2206 | Sterimol/L: 18.6458 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 678.69 | Positive charged surface: 483.953 | Negative charged surface: 194.737 | Volume: 391.625 | |||
| Hydrophobic surface: 477.076 | Hydrophilic surface: 201.614 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.