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| SMILES: | O(C)c1cc2c(n(C)c(C(OCC)=O)c2NC(=O)CN2CCCc3c2cccc3)cc1 |
| InChI: | InChI=1/C24H27N3O4/c1-4-31-24(29)23-22(18-14-17(30-3)11-12-20(18)26(23)2)25-21(28)15-27-13-7-9-16-8-5-6-10-19(16)27/h5-6,8,10-12,14H,4,7,9,13,15H2,1-3H3,(H,25,28) |
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Potential Energy Epot(MMFF94)=168.263 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 421.497 g/mol | logS: -4.79051 | SlogP: 4.11407 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0832103 | Sterimol/B1: 2.55106 | Sterimol/B2: 4.28991 | Sterimol/B3: 5.29838 | |||
| Sterimol/B4: 12.1528 | Sterimol/L: 17.5188 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 721.552 | Positive charged surface: 515.923 | Negative charged surface: 199.979 | Volume: 404.375 | |||
| Hydrophobic surface: 618.312 | Hydrophilic surface: 103.24 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | 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: 0 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.