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| SMILES: | O=C(C)c1cc(NC(=O)N2CCCC2C(=O)Nc2cc(ccc2C)C)ccc1 |
| InChI: | InChI=1/C22H25N3O3/c1-14-9-10-15(2)19(12-14)24-21(27)20-8-5-11-25(20)22(28)23-18-7-4-6-17(13-18)16(3)26/h4,6-7,9-10,12-13,20H,5,8,11H2,1-3H3,(H,23,28)(H,24,27)/t20-/m0/s1 |
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Potential Energy Epot(MMFF94)=119.097 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 379.46 g/mol | logS: -4.81767 | SlogP: 4.14104 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0736617 | Sterimol/B1: 2.52079 | Sterimol/B2: 2.5651 | Sterimol/B3: 5.13298 | |||
| Sterimol/B4: 10.874 | Sterimol/L: 15.7125 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 663.851 | Positive charged surface: 421.607 | Negative charged surface: 242.244 | Volume: 372.25 | |||
| Hydrophobic surface: 581.858 | Hydrophilic surface: 81.993 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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.