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| SMILES: | O(c1cc(ccc1)\C=C(\NC(=O)c1ccc(cc1)C)/C(=O)NCCCn1ccnc1)c1cccc c1 |
| InChI: | InChI=1/C29H28N4O3/c1-22-11-13-24(14-12-22)28(34)32-27(29(35)31-15-6-17-33-18-16-30-21-33)20-23-7-5-10-26(19-23)36-25-8-3-2-4-9-25/h2-5,7-14,16,18-21H,6,15,17H2,1H3,(H,31,35)(H,32,34)/b27-20- |
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Potential Energy Epot(MMFF94)=138.719 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 480.568 g/mol | logS: -6.79382 | SlogP: 5.22762 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.08304 | Sterimol/B1: 2.07121 | Sterimol/B2: 2.97735 | Sterimol/B3: 5.97894 | |||
| Sterimol/B4: 11.8121 | Sterimol/L: 19.6009 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 815.01 | Positive charged surface: 515.138 | Negative charged surface: 299.873 | Volume: 472.875 | |||
| Hydrophobic surface: 716.346 | Hydrophilic surface: 98.664 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.