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| SMILES: | o1c(nc(CN2CCC(CC2)C(=O)NC2CCCC(C)C2C)c1C)-c1ccccc1C |
| InChI: | InChI=1/C26H37N3O2/c1-17-9-7-11-23(19(17)3)27-25(30)21-12-14-29(15-13-21)16-24-20(4)31-26(28-24)22-10-6-5-8-18(22)2/h5-6,8,10,17,19,21,23H,7,9,11-16H2,1-4H3,(H,27,30)/t17-,19-,23+/m0/s1 |
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Potential Energy Epot(MMFF94)=86.5896 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 423.601 g/mol | logS: -6.36631 | SlogP: 5.37774 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0863725 | Sterimol/B1: 2.51576 | Sterimol/B2: 4.30546 | Sterimol/B3: 6.27149 | |||
| Sterimol/B4: 8.09698 | Sterimol/L: 18.8874 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 756.8 | Positive charged surface: 538.818 | Negative charged surface: 217.982 | Volume: 442.875 | |||
| Hydrophobic surface: 670.916 | Hydrophilic surface: 85.884 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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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