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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-/m1/s1 |
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Potential Energy Epot(MMFF94)=64.4562 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: 0.0756155 | Sterimol/B1: 3.55437 | Sterimol/B2: 3.63179 | Sterimol/B3: 3.96145 | |||
| Sterimol/B4: 6.01157 | Sterimol/L: 17.0086 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 593.938 | Positive charged surface: 392.664 | Negative charged surface: 201.274 | Volume: 348.75 | |||
| Hydrophobic surface: 523.672 | Hydrophilic surface: 70.266 | |||||
| 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.