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| SMILES: | O=C1NC(=O)NC12C(C)C([NH+](CC2C)C)c1ccccc1 |
| InChI: | InChI=1/C16H21N3O2/c1-10-9-19(3)13(12-7-5-4-6-8-12)11(2)16(10)14(20)17-15(21)18-16/h4-8,10-11,13H,9H2,1-3H3,(H2,17,18,20,21)/p+1/t10-,11-,13-,16+/m0/s1 |
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Potential Energy Epot(MMFF94)=21.8226 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 288.371 g/mol | logS: -2.7378 | SlogP: 0.2019 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.210002 | Sterimol/B1: 3.75709 | Sterimol/B2: 3.80398 | Sterimol/B3: 4.21697 | |||
| Sterimol/B4: 6.20157 | Sterimol/L: 13.2785 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 493.833 | Positive charged surface: 332.143 | Negative charged surface: 161.689 | Volume: 288.875 | |||
| Hydrophobic surface: 312.358 | Hydrophilic surface: 181.475 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 4 | ||||||
| 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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