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| SMILES: | O(CC)c1ccc(N2C(c3n(CC2=O)ccc3)C(=O)NC2CCCCC2C)cc1 |
| InChI: | InChI=1/C23H29N3O3/c1-3-29-18-12-10-17(11-13-18)26-21(27)15-25-14-6-9-20(25)22(26)23(28)24-19-8-5-4-7-16(19)2/h6,9-14,16,19,22H,3-5,7-8,15H2,1-2H3,(H,24,28)/t16-,19+,22-/m0/s1 |
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Potential Energy Epot(MMFF94)=109.218 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 395.503 g/mol | logS: -4.11094 | SlogP: 4.0315 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.1052 | Sterimol/B1: 3.53627 | Sterimol/B2: 3.95318 | Sterimol/B3: 4.36874 | |||
| Sterimol/B4: 8.24117 | Sterimol/L: 17.2892 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 670.895 | Positive charged surface: 457.007 | Negative charged surface: 213.887 | Volume: 392.375 | |||
| Hydrophobic surface: 556.744 | Hydrophilic surface: 114.151 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | 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.