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| SMILES: | O=C1NC(CC1)C(=O)NC(C(=O)NC(CC(C)C)C(=O)NC(C)C)CO |
| InChI: | InChI=1/C17H30N4O5/c1-9(2)7-12(16(25)18-10(3)4)20-17(26)13(8-22)21-15(24)11-5-6-14(23)19-11/h9-13,22H,5-8H2,1-4H3,(H,18,25)(H,19,23)(H,20,26)(H,21,24)/t11-,12+,13+/m0/s1 |
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Potential Energy Epot(MMFF94)=84.1848 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 370.45 g/mol | logS: -2.52465 | SlogP: -1.2024 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0627134 | Sterimol/B1: 2.26802 | Sterimol/B2: 3.30646 | Sterimol/B3: 4.96631 | |||
| Sterimol/B4: 7.55793 | Sterimol/L: 19.1818 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 676.105 | Positive charged surface: 480.953 | Negative charged surface: 195.152 | Volume: 357 | |||
| Hydrophobic surface: 389.357 | Hydrophilic surface: 286.748 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | 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.