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| SMILES: | O=C(NCCC[NH+](C)C)c1cc(NC(=O)CCc2ccccc2)ccc1N1CCCC1 |
| InChI: | InChI=1/C25H34N4O2/c1-28(2)16-8-15-26-25(31)22-19-21(12-13-23(22)29-17-6-7-18-29)27-24(30)14-11-20-9-4-3-5-10-20/h3-5,9-10,12-13,19H,6-8,11,14-18H2,1-2H3,(H,26,31)(H,27,30)/p+1 |
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Potential Energy Epot(MMFF94)=71.2224 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 423.581 g/mol | logS: -3.99945 | SlogP: 2.12247 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0437807 | Sterimol/B1: 2.02418 | Sterimol/B2: 3.33677 | Sterimol/B3: 5.34505 | |||
| Sterimol/B4: 11.3869 | Sterimol/L: 20.2288 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 792.705 | Positive charged surface: 590.884 | Negative charged surface: 201.821 | Volume: 447.375 | |||
| Hydrophobic surface: 649.027 | Hydrophilic surface: 143.678 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 0 | ||||||
| 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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