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| SMILES: | O=C1NC2=C(C34[NH2+]CCCC3C(C=C(C4)C)C2)C=C1 |
| InChI: | InChI=1/C16H20N2O/c1-10-7-11-8-14-13(4-5-15(19)18-14)16(9-10)12(11)3-2-6-17-16/h4-5,7,11-12,17H,2-3,6,8-9H2,1H3,(H,18,19)/p+1/t11-,12-,16+/m1/s1 |
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Potential Energy Epot(MMFF94)=39.3041 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 257.357 g/mol | logS: -2.02421 | SlogP: 1.0086 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.434001 | Sterimol/B1: 2.24541 | Sterimol/B2: 2.48041 | Sterimol/B3: 6.12422 | |||
| Sterimol/B4: 7.56254 | Sterimol/L: 12.5345 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 458.605 | Positive charged surface: 337.408 | Negative charged surface: 121.197 | Volume: 260.125 | |||
| Hydrophobic surface: 347.001 | Hydrophilic surface: 111.604 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | 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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