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| SMILES: | O1C2C(CC3C(C2)(CCCC3=C)C)C(C[NH+](CCc2ncccc2)C)C1=O |
| InChI: | InChI=1/C23H32N2O2/c1-16-7-6-10-23(2)14-21-18(13-20(16)23)19(22(26)27-21)15-25(3)12-9-17-8-4-5-11-24-17/h4-5,8,11,18-21H,1,6-7,9-10,12-15H2,2-3H3/p+1/t18-,19-,20+,21-,23-/m1/s1 |
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Potential Energy Epot(MMFF94)=67.6457 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 369.529 g/mol | logS: -3.98579 | SlogP: 2.45297 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.128247 | Sterimol/B1: 3.23494 | Sterimol/B2: 4.90265 | Sterimol/B3: 5.14094 | |||
| Sterimol/B4: 5.94209 | Sterimol/L: 17.3723 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 654.489 | Positive charged surface: 483.581 | Negative charged surface: 170.908 | Volume: 392.5 | |||
| Hydrophobic surface: 526.26 | Hydrophilic surface: 128.229 | |||||
| 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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