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| SMILES: | O1CCCC1CN(C(=O)c1cc(ccc1)C)CC1=Cc2c(NC1=O)cccc2 |
| InChI: | InChI=1/C23H24N2O3/c1-16-6-4-8-18(12-16)23(27)25(15-20-9-5-11-28-20)14-19-13-17-7-2-3-10-21(17)24-22(19)26/h2-4,6-8,10,12-13,20H,5,9,11,14-15H2,1H3,(H,24,26)/t20-/m0/s1 |
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Potential Energy Epot(MMFF94)=113.081 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 376.456 g/mol | logS: -5.2282 | SlogP: 3.65192 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.123876 | Sterimol/B1: 2.86311 | Sterimol/B2: 5.29235 | Sterimol/B3: 5.44237 | |||
| Sterimol/B4: 7.47239 | Sterimol/L: 16.1704 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 620.45 | Positive charged surface: 399.635 | Negative charged surface: 220.815 | Volume: 369.75 | |||
| Hydrophobic surface: 537.138 | Hydrophilic surface: 83.312 | |||||
| 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.