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| SMILES: | O1c2c(-c3n(ncc3C1=O)CC(=O)NC1CCCCC1C)cccc2 |
| InChI: | InChI=1/C19H21N3O3/c1-12-6-2-4-8-15(12)21-17(23)11-22-18-13-7-3-5-9-16(13)25-19(24)14(18)10-20-22/h3,5,7,9-10,12,15H,2,4,6,8,11H2,1H3,(H,21,23)/t12-,15-/m1/s1 |
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Potential Energy Epot(MMFF94)=80.2192 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 339.395 g/mol | logS: -4.83589 | SlogP: 3.044 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0769672 | Sterimol/B1: 3.18996 | Sterimol/B2: 3.43113 | Sterimol/B3: 4.28538 | |||
| Sterimol/B4: 7.79308 | Sterimol/L: 15.1081 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 570.512 | Positive charged surface: 371.973 | Negative charged surface: 198.538 | Volume: 323.5 | |||
| Hydrophobic surface: 437.988 | Hydrophilic surface: 132.524 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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.