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| SMILES: | O(C)c1cc2c(cc1OC)C(=O)N(C)C(C2C(=O)NCCC=1CCCCC=1)c1cccnc1 |
| InChI: | InChI=1/C26H31N3O4/c1-29-24(18-10-7-12-27-16-18)23(25(30)28-13-11-17-8-5-4-6-9-17)19-14-21(32-2)22(33-3)15-20(19)26(29)31/h7-8,10,12,14-16,23-24H,4-6,9,11,13H2,1-3H3,(H,28,30)/t23-,24+/m0/s1 |
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Potential Energy Epot(MMFF94)=122.907 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 449.551 g/mol | logS: -4.23389 | SlogP: 4.1115 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.165669 | Sterimol/B1: 2.40764 | Sterimol/B2: 2.55479 | Sterimol/B3: 7.97402 | |||
| Sterimol/B4: 9.78407 | Sterimol/L: 18.5261 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 749.347 | Positive charged surface: 587.467 | Negative charged surface: 161.88 | Volume: 441.125 | |||
| Hydrophobic surface: 652.036 | Hydrophilic surface: 97.311 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 5 | 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.