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| SMILES: | O(CC)c1ccccc1CN1C(c2c(cccc2)C1=O)C(=O)NC1CCCC1 |
| InChI: | InChI=1/C23H26N2O3/c1-2-28-20-14-8-3-9-16(20)15-25-21(22(26)24-17-10-4-5-11-17)18-12-6-7-13-19(18)23(25)27/h3,6-9,12-14,17,21H,2,4-5,10-11,15H2,1H3,(H,24,26)/t21-/m1/s1 |
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Potential Energy Epot(MMFF94)=97.9684 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 378.472 g/mol | logS: -4.8214 | SlogP: 4.2031 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0966692 | Sterimol/B1: 2.53417 | Sterimol/B2: 4.8911 | Sterimol/B3: 5.33002 | |||
| Sterimol/B4: 7.56015 | Sterimol/L: 16.3805 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 645.323 | Positive charged surface: 433.37 | Negative charged surface: 211.953 | Volume: 376.625 | |||
| Hydrophobic surface: 578.744 | Hydrophilic surface: 66.579 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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.