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| SMILES: | O=C(NC1CCCC(C)C1C)CCc1c2c(n(c1)C)cccc2 |
| InChI: | InChI=1/C20H28N2O/c1-14-7-6-9-18(15(14)2)21-20(23)12-11-16-13-22(3)19-10-5-4-8-17(16)19/h4-5,8,10,13-15,18H,6-7,9,11-12H2,1-3H3,(H,21,23)/t14-,15+,18-/m0/s1 |
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Potential Energy Epot(MMFF94)=43.0317 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 312.457 g/mol | logS: -3.84644 | SlogP: 4.41097 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0816338 | Sterimol/B1: 2.40634 | Sterimol/B2: 4.11856 | Sterimol/B3: 5.86465 | |||
| Sterimol/B4: 6.07107 | Sterimol/L: 16.2442 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 601.993 | Positive charged surface: 425.894 | Negative charged surface: 170.966 | Volume: 336.75 | |||
| Hydrophobic surface: 523.174 | Hydrophilic surface: 78.819 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | 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: 0 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.