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| SMILES: | OC1C(NC(=O)C(N)C(C)C)C=C(CC1O)C(=O)NCCC(=O)N |
| InChI: | InChI=1/C15H26N4O5/c1-7(2)12(17)15(24)19-9-5-8(6-10(20)13(9)22)14(23)18-4-3-11(16)21/h5,7,9-10,12-13,20,22H,3-4,6,17H2,1-2H3,(H2,16,21)(H,18,23)(H,19,24)/t9-,10-,12-,13-/m1/s1 |
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Potential Energy Epot(MMFF94)=55.5847 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 342.396 g/mol | logS: -0.65936 | SlogP: -2.502 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0588204 | Sterimol/B1: 2.90959 | Sterimol/B2: 4.27216 | Sterimol/B3: 4.85746 | |||
| Sterimol/B4: 5.74878 | Sterimol/L: 18.672 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 607.659 | Positive charged surface: 427.808 | Negative charged surface: 179.851 | Volume: 318.875 | |||
| Hydrophobic surface: 257.758 | Hydrophilic surface: 349.901 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | 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: 1 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules
