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| SMILES: | OC1(N(c2cc(C)c(cc2)C)C(=O)Nc2c1cccc2)C(=O)NC1CCCCCCC1 |
| InChI: | InChI=1/C25H31N3O3/c1-17-14-15-20(16-18(17)2)28-24(30)27-22-13-9-8-12-21(22)25(28,31)23(29)26-19-10-6-4-3-5-7-11-19/h8-9,12-16,19,31H,3-7,10-11H2,1-2H3,(H,26,29)(H,27,30)/t25-/m1/s1 |
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Potential Energy Epot(MMFF94)=158.716 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 421.541 g/mol | logS: -6.74387 | SlogP: 5.04124 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.167163 | Sterimol/B1: 2.28624 | Sterimol/B2: 3.86894 | Sterimol/B3: 4.19622 | |||
| Sterimol/B4: 11.7318 | Sterimol/L: 14.7935 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 656.753 | Positive charged surface: 416.499 | Negative charged surface: 240.254 | Volume: 415.5 | |||
| Hydrophobic surface: 551.139 | Hydrophilic surface: 105.614 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | 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: 1 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.