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| SMILES: | O1C(N2C=C(C)C(=O)NC2=O)C([NH+]2CCCC2)CC1CO |
| InChI: | InChI=1/C14H21N3O4/c1-9-7-17(14(20)15-12(9)19)13-11(6-10(8-18)21-13)16-4-2-3-5-16/h7,10-11,13,18H,2-6,8H2,1H3,(H,15,19,20)/p+1/t10-,11+,13+/m0/s1 |
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Potential Energy Epot(MMFF94)=23.1032 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 296.347 g/mol | logS: -0.92133 | SlogP: -1.4034 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.17636 | Sterimol/B1: 2.48167 | Sterimol/B2: 4.03341 | Sterimol/B3: 5.06662 | |||
| Sterimol/B4: 7.83751 | Sterimol/L: 12.9228 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 519.013 | Positive charged surface: 379.652 | Negative charged surface: 139.361 | Volume: 280.625 | |||
| Hydrophobic surface: 346.807 | Hydrophilic surface: 172.206 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 1 | |||
| 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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