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| SMILES: | O=C(N1CC(N(CC1)C(=O)CCC1CCCC1)C)C([NH3+])Cc1c2c([nH]c1)cccc2 |
| InChI: | InChI=1/C24H34N4O2/c1-17-16-27(12-13-28(17)23(29)11-10-18-6-2-3-7-18)24(30)21(25)14-19-15-26-22-9-5-4-8-20(19)22/h4-5,8-9,15,17-18,21,26H,2-3,6-7,10-14,16,25H2,1H3/p+1/t17-,21+/m1/s1 |
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Potential Energy Epot(MMFF94)=77.1696 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 411.57 g/mol | logS: -4.66918 | SlogP: 2.35057 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0368358 | Sterimol/B1: 2.27901 | Sterimol/B2: 2.30657 | Sterimol/B3: 4.85202 | |||
| Sterimol/B4: 9.6205 | Sterimol/L: 21.3203 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 737.817 | Positive charged surface: 548.303 | Negative charged surface: 186.519 | Volume: 424.5 | |||
| Hydrophobic surface: 577.524 | Hydrophilic surface: 160.293 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 1 | |||
| 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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