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| SMILES: | O1C2C(CC3C(C2)(CCCC3=C)C)C(C[NH2+]Cc2cccnc2)C1=O |
| InChI: | InChI=1/C21H28N2O2/c1-14-5-3-7-21(2)10-19-16(9-18(14)21)17(20(24)25-19)13-23-12-15-6-4-8-22-11-15/h4,6,8,11,16-19,23H,1,3,5,7,9-10,12-13H2,2H3/p+1/t16-,17+,18-,19-,21+/m0/s1 |
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Potential Energy Epot(MMFF94)=54.3269 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 341.475 g/mol | logS: -3.64045 | SlogP: 2.7256 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.130704 | Sterimol/B1: 3.71838 | Sterimol/B2: 3.94529 | Sterimol/B3: 4.60275 | |||
| Sterimol/B4: 5.92964 | Sterimol/L: 16.5282 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 591.394 | Positive charged surface: 434.302 | Negative charged surface: 157.091 | Volume: 351.875 | |||
| Hydrophobic surface: 455.338 | Hydrophilic surface: 136.056 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 5 | ||||||
| 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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