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| SMILES: | O=C1NC(=O)N(C=C1C)CC(=O)NC(C(=O)NC1CCCCCCC1)CO |
| InChI: | InChI=1/C18H28N4O5/c1-12-9-22(18(27)21-16(12)25)10-15(24)20-14(11-23)17(26)19-13-7-5-3-2-4-6-8-13/h9,13-14,23H,2-8,10-11H2,1H3,(H,19,26)(H,20,24)(H,21,25,27)/t14-/m0/s1 |
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Potential Energy Epot(MMFF94)=94.3218 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 380.445 g/mol | logS: -2.96819 | SlogP: 0.1482 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0466357 | Sterimol/B1: 2.11995 | Sterimol/B2: 2.64136 | Sterimol/B3: 4.46813 | |||
| Sterimol/B4: 7.76227 | Sterimol/L: 19.0619 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 655.111 | Positive charged surface: 455.771 | Negative charged surface: 199.34 | Volume: 355.625 | |||
| Hydrophobic surface: 427.241 | Hydrophilic surface: 227.87 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 5 | 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.