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| SMILES: | O=C(NC1CCCCC1C)C(n1cccc1)Cc1ccccc1 |
| InChI: | InChI=1/C20H26N2O/c1-16-9-5-6-12-18(16)21-20(23)19(22-13-7-8-14-22)15-17-10-3-2-4-11-17/h2-4,7-8,10-11,13-14,16,18-19H,5-6,9,12,15H2,1H3,(H,21,23)/t16-,18-,19-/m1/s1 |
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Potential Energy Epot(MMFF94)=46.0253 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 310.441 g/mol | logS: -3.39696 | SlogP: 4.06227 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.102591 | Sterimol/B1: 2.27248 | Sterimol/B2: 3.016 | Sterimol/B3: 4.94827 | |||
| Sterimol/B4: 7.75931 | Sterimol/L: 16.584 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 576.969 | Positive charged surface: 386.835 | Negative charged surface: 190.134 | Volume: 330 | |||
| Hydrophobic surface: 521.248 | Hydrophilic surface: 55.721 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 0 | Basic groups: 0 | |||
| 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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Ions/Tautomers related molecules: no related molecules available.