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| SMILES: | O=C(NC1CCCc2c1cccc2)CCc1c2c(n(c1)Cc1ccc(cc1)C)cccc2 |
| InChI: | InChI=1/C29H30N2O/c1-21-13-15-22(16-14-21)19-31-20-24(26-10-4-5-12-28(26)31)17-18-29(32)30-27-11-6-8-23-7-2-3-9-25(23)27/h2-5,7,9-10,12-16,20,27H,6,8,11,17-19H2,1H3,(H,30,32)/t27-/m1/s1 |
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Potential Energy Epot(MMFF94)=85.821 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 422.572 g/mol | logS: -6.56889 | SlogP: 6.48626 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0561116 | Sterimol/B1: 2.32573 | Sterimol/B2: 3.34767 | Sterimol/B3: 6.29933 | |||
| Sterimol/B4: 7.2041 | Sterimol/L: 21.1879 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 752.919 | Positive charged surface: 469.015 | Negative charged surface: 279.086 | Volume: 440 | |||
| Hydrophobic surface: 699.551 | Hydrophilic surface: 53.368 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | 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: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.