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| SMILES: | Oc1c2c3CC([NH3+])C4C5C(CC(=O)n(c35)c2ccc1)CCC4 |
| InChI: | InChI=1/C18H20N2O2/c19-12-8-11-17-13(5-2-6-14(17)21)20-15(22)7-9-3-1-4-10(12)16(9)18(11)20/h2,5-6,9-10,12,16,21H,1,3-4,7-8,19H2/p+1/t9-,10+,12-,16+/m1/s1 |
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Potential Energy Epot(MMFF94)=58.6546 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 297.378 g/mol | logS: -3.07197 | SlogP: 2.05727 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.208028 | Sterimol/B1: 3.8522 | Sterimol/B2: 4.01693 | Sterimol/B3: 4.19034 | |||
| Sterimol/B4: 6.12514 | Sterimol/L: 12.502 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 487.028 | Positive charged surface: 358.608 | Negative charged surface: 122.891 | Volume: 287.625 | |||
| Hydrophobic surface: 352.459 | Hydrophilic surface: 134.569 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 4 | ||||||
| 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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