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| SMILES: | O=C(NC1CCCC(C)C1C)C(n1cccc1)Cc1ccccc1 |
| InChI: | InChI=1/C21H28N2O/c1-16-9-8-12-19(17(16)2)22-21(24)20(23-13-6-7-14-23)15-18-10-4-3-5-11-18/h3-7,10-11,13-14,16-17,19-20H,8-9,12,15H2,1-2H3,(H,22,24)/t16-,17+,19+,20+/m0/s1 |
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Potential Energy Epot(MMFF94)=54.65 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 324.468 g/mol | logS: -3.91218 | SlogP: 4.30827 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0985131 | Sterimol/B1: 3.53305 | Sterimol/B2: 3.61023 | Sterimol/B3: 4.85498 | |||
| Sterimol/B4: 6.59509 | Sterimol/L: 17.1244 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 594.375 | Positive charged surface: 394.839 | Negative charged surface: 199.536 | Volume: 350.625 | |||
| Hydrophobic surface: 521.928 | Hydrophilic surface: 72.447 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | 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: 0 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.