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| SMILES: | O=C(N1CCN(CC1)c1ccc(NC(=O)C(c2ccccc2)c2ccccc2)cc1)C1CCCCC1 |
| InChI: | InChI=1/C31H35N3O2/c35-30(29(24-10-4-1-5-11-24)25-12-6-2-7-13-25)32-27-16-18-28(19-17-27)33-20-22-34(23-21-33)31(36)26-14-8-3-9-15-26/h1-2,4-7,10-13,16-19,26,29H,3,8-9,14-15,20-23H2,(H,32,35) |
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Potential Energy Epot(MMFF94)=208.984 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 481.64 g/mol | logS: -7.05615 | SlogP: 5.6861 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0395016 | Sterimol/B1: 2.27604 | Sterimol/B2: 3.2291 | Sterimol/B3: 4.94566 | |||
| Sterimol/B4: 9.358 | Sterimol/L: 21.3873 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 822.697 | Positive charged surface: 547.783 | Negative charged surface: 274.914 | Volume: 489.625 | |||
| Hydrophobic surface: 758.846 | Hydrophilic surface: 63.851 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| 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
