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| SMILES: | OC1CCCC1NC(=O)C1CC2C([NH+](C1)C)Cc1c3c2cccc3n(c1)C(C)C |
| InChI: | InChI=1/C24H33N3O2/c1-14(2)27-13-15-11-21-18(17-6-4-8-20(27)23(15)17)10-16(12-26(21)3)24(29)25-19-7-5-9-22(19)28/h4,6,8,13-14,16,18-19,21-22,28H,5,7,9-12H2,1-3H3,(H,25,29)/p+1/t16-,18-,19+,21-,22-/m1/s1 |
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Potential Energy Epot(MMFF94)=72.1412 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 396.555 g/mol | logS: -3.02144 | SlogP: 1.89017 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.043039 | Sterimol/B1: 2.75041 | Sterimol/B2: 4.87722 | Sterimol/B3: 4.92505 | |||
| Sterimol/B4: 6.1214 | Sterimol/L: 19.9927 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 691.707 | Positive charged surface: 518.706 | Negative charged surface: 168.313 | Volume: 408 | |||
| Hydrophobic surface: 538.038 | Hydrophilic surface: 153.669 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | 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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