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| SMILES: | O=C1N(C(=O)C2C1C1C(CCCCCC1)c1c2[nH]c2c1cccc2)c1ccccc1 |
| InChI: | InChI=1/C26H26N2O2/c29-25-22-18-13-7-2-1-6-12-17(18)21-19-14-8-9-15-20(19)27-24(21)23(22)26(30)28(25)16-10-4-3-5-11-16/h3-5,8-11,14-15,17-18,22-23,27H,1-2,6-7,12-13H2/t17-,18+,22-,23+/m1/s1 |
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Potential Energy Epot(MMFF94)=163.625 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 398.506 g/mol | logS: -7.29528 | SlogP: 5.5087 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0536775 | Sterimol/B1: 3.12175 | Sterimol/B2: 3.96747 | Sterimol/B3: 6.73681 | |||
| Sterimol/B4: 6.74645 | Sterimol/L: 16.6795 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 628.295 | Positive charged surface: 379.945 | Negative charged surface: 242.376 | Volume: 385 | |||
| Hydrophobic surface: 560.728 | Hydrophilic surface: 67.567 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.