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| SMILES: | o1cccc1C1CC(=O)C2C(N=C(C)C(C(=O)Nc3nc(ccc3)C)C2c2cc3OCOc3cc2 )=C1 |
| InChI: | InChI=1/C28H25N3O5/c1-15-5-3-7-24(29-15)31-28(33)25-16(2)30-19-11-18(21-6-4-10-34-21)12-20(32)27(19)26(25)17-8-9-22-23(13-17)36-14-35-22/h3-11,13,18,25-27H,12,14H2,1-2H3,(H,29,31,33)/t18-,25-,26-,27+/m0/s1 |
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Potential Energy Epot(MMFF94)=109.392 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 483.524 g/mol | logS: -5.09677 | SlogP: 4.78142 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.146467 | Sterimol/B1: 2.10173 | Sterimol/B2: 2.48521 | Sterimol/B3: 7.42438 | |||
| Sterimol/B4: 11.254 | Sterimol/L: 18.8404 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 738.227 | Positive charged surface: 462.628 | Negative charged surface: 275.599 | Volume: 446.125 | |||
| Hydrophobic surface: 608.063 | Hydrophilic surface: 130.164 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
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