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| SMILES: | O1C(N2C=C(C)C(=O)NC2=O)C([NH2+]CCCC)CC1CO |
| InChI: | InChI=1/C14H23N3O4/c1-3-4-5-15-11-6-10(8-18)21-13(11)17-7-9(2)12(19)16-14(17)20/h7,10-11,13,15,18H,3-6,8H2,1-2H3,(H,16,19,20)/p+1/t10-,11+,13+/m0/s1 |
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Potential Energy Epot(MMFF94)=13.7886 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 298.363 g/mol | logS: -1.2822 | SlogP: -0.7186 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.124282 | Sterimol/B1: 3.61864 | Sterimol/B2: 3.95236 | Sterimol/B3: 4.25761 | |||
| Sterimol/B4: 7.9655 | Sterimol/L: 14.5209 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 553.475 | Positive charged surface: 397.578 | Negative charged surface: 155.897 | Volume: 292 | |||
| Hydrophobic surface: 358.303 | Hydrophilic surface: 195.172 | |||||
| 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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