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| SMILES: | O=C1C(N2CCC(CC2)C)\C(=N/Cc2ccc(cc2)C(=O)NC2CCCCC2C)\C1=O |
| InChI: | InChI=1/C25H33N3O3/c1-16-11-13-28(14-12-16)22-21(23(29)24(22)30)26-15-18-7-9-19(10-8-18)25(31)27-20-6-4-3-5-17(20)2/h7-10,16-17,20,22H,3-6,11-15H2,1-2H3,(H,27,31)/b26-21+/t17-,20+,22-/m0/s1 |
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Potential Energy Epot(MMFF94)=112.528 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 423.557 g/mol | logS: -5.5824 | SlogP: 3.4548 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0430193 | Sterimol/B1: 2.78211 | Sterimol/B2: 4.0753 | Sterimol/B3: 4.28087 | |||
| Sterimol/B4: 7.51802 | Sterimol/L: 20.9906 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 734.052 | Positive charged surface: 474.527 | Negative charged surface: 253.281 | Volume: 426.375 | |||
| Hydrophobic surface: 547.734 | Hydrophilic surface: 186.318 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 5 | 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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