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| SMILES: | O1CCCC1CN1Cc2c(c(ccc2)C(=O)Nc2cc(ccc2)CC)C1=O |
| InChI: | InChI=1/C22H24N2O3/c1-2-15-6-3-8-17(12-15)23-21(25)19-10-4-7-16-13-24(22(26)20(16)19)14-18-9-5-11-27-18/h3-4,6-8,10,12,18H,2,5,9,11,13-14H2,1H3,(H,23,25)/t18-/m0/s1 |
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Potential Energy Epot(MMFF94)=100.272 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 364.445 g/mol | logS: -5.20157 | SlogP: 3.90247 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0487216 | Sterimol/B1: 3.52782 | Sterimol/B2: 4.21003 | Sterimol/B3: 4.39279 | |||
| Sterimol/B4: 6.87005 | Sterimol/L: 19.5808 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 658.242 | Positive charged surface: 461.979 | Negative charged surface: 196.263 | Volume: 360.625 | |||
| Hydrophobic surface: 570.223 | Hydrophilic surface: 88.019 | |||||
| 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.