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| SMILES: | O=C(N(CC1CCC=CC1)Cc1cccnc1)C1CCc2c(C1)cccc2 |
| InChI: | InChI=1/C24H28N2O/c27-24(23-13-12-21-10-4-5-11-22(21)15-23)26(17-19-7-2-1-3-8-19)18-20-9-6-14-25-16-20/h1-2,4-6,9-11,14,16,19,23H,3,7-8,12-13,15,17-18H2/t19-,23+/m1/s1 |
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Potential Energy Epot(MMFF94)=75.5472 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 360.501 g/mol | logS: -3.46187 | SlogP: 4.83794 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0573413 | Sterimol/B1: 2.5646 | Sterimol/B2: 4.19342 | Sterimol/B3: 5.09854 | |||
| Sterimol/B4: 7.99353 | Sterimol/L: 16.8665 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 622.205 | Positive charged surface: 427.352 | Negative charged surface: 194.853 | Volume: 373.875 | |||
| Hydrophobic surface: 553.176 | Hydrophilic surface: 69.029 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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.