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| SMILES: | O=C(NC(C(CC)C)C(=O)Nc1cc(ccc1)C)C1NCc2c(C1)cccc2 |
| InChI: | InChI=1/C23H29N3O2/c1-4-16(3)21(23(28)25-19-11-7-8-15(2)12-19)26-22(27)20-13-17-9-5-6-10-18(17)14-24-20/h5-12,16,20-21,24H,4,13-14H2,1-3H3,(H,25,28)(H,26,27)/t16-,20+,21+/m1/s1 |
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Potential Energy Epot(MMFF94)=120.454 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 379.504 g/mol | logS: -5.19814 | SlogP: 3.44529 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0449762 | Sterimol/B1: 2.0675 | Sterimol/B2: 2.19015 | Sterimol/B3: 5.45121 | |||
| Sterimol/B4: 9.58576 | Sterimol/L: 19.4925 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 687.535 | Positive charged surface: 444.212 | Negative charged surface: 243.322 | Volume: 386.125 | |||
| Hydrophobic surface: 576.458 | Hydrophilic surface: 111.077 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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.