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| SMILES: | O1CCCC1CNC(=O)CN(C(=O)CCC(=O)Nc1nccc(c1)C)C1CCCCC1 |
| InChI: | InChI=1/C23H34N4O4/c1-17-11-12-24-20(14-17)26-21(28)9-10-23(30)27(18-6-3-2-4-7-18)16-22(29)25-15-19-8-5-13-31-19/h11-12,14,18-19H,2-10,13,15-16H2,1H3,(H,25,29)(H,24,26,28)/t19-/m1/s1 |
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Potential Energy Epot(MMFF94)=75.3531 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 430.549 g/mol | logS: -3.28316 | SlogP: 2.56522 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0536528 | Sterimol/B1: 3.49341 | Sterimol/B2: 4.20683 | Sterimol/B3: 7.63996 | |||
| Sterimol/B4: 8.13563 | Sterimol/L: 18.8242 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 776.563 | Positive charged surface: 603.579 | Negative charged surface: 172.984 | Volume: 429.125 | |||
| Hydrophobic surface: 656.547 | Hydrophilic surface: 120.016 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | 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.