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| SMILES: | O(CCN(C(=O)Nc1ccc(cc1)C)C1CCCCC1)C1CC2CCC1(C)C2(C)C |
| InChI: | InChI=1/C26H40N2O2/c1-19-10-12-21(13-11-19)27-24(29)28(22-8-6-5-7-9-22)16-17-30-23-18-20-14-15-26(23,4)25(20,2)3/h10-13,20,22-23H,5-9,14-18H2,1-4H3,(H,27,29)/t20-,23+,26+/m0/s1 |
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Potential Energy Epot(MMFF94)=123.131 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 412.618 g/mol | logS: -6.21298 | SlogP: 6.39302 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.140788 | Sterimol/B1: 2.91197 | Sterimol/B2: 2.958 | Sterimol/B3: 5.80981 | |||
| Sterimol/B4: 9.28043 | Sterimol/L: 17.8921 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 695.928 | Positive charged surface: 500.246 | Negative charged surface: 195.682 | Volume: 443.25 | |||
| Hydrophobic surface: 633.787 | Hydrophilic surface: 62.141 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | 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: 1 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.