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| SMILES: | O=C(N\N=C(\CCCCC)/c1ccccc1)C1C2C1CCCC2 |
| InChI: | InChI=1/C20H28N2O/c1-2-3-5-14-18(15-10-6-4-7-11-15)21-22-20(23)19-16-12-8-9-13-17(16)19/h4,6-7,10-11,16-17,19H,2-3,5,8-9,12-14H2,1H3,(H,22,23)/b21-18+/t16-,17+,19- |
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Potential Energy Epot(MMFF94)=105.497 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 312.457 g/mol | logS: -6.09154 | SlogP: 4.5234 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.102832 | Sterimol/B1: 2.12466 | Sterimol/B2: 3.68993 | Sterimol/B3: 3.89158 | |||
| Sterimol/B4: 11.4935 | Sterimol/L: 13.7232 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 614.841 | Positive charged surface: 419.875 | Negative charged surface: 194.966 | Volume: 337.125 | |||
| Hydrophobic surface: 555.698 | Hydrophilic surface: 59.143 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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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Ions/Tautomers related molecules: no related molecules available.