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| SMILES: | OC1CC2CCC3C4CCC(NC(=O)C5N(CCC5)C(=O)C5[NH2+]CCC5)C4(CCC3C2(C C1)C)C |
| InChI: | InChI=1/C29H47N3O3/c1-28-13-11-19(33)17-18(28)7-8-20-21-9-10-25(29(21,2)14-12-22(20)28)31-26(34)24-6-4-16-32(24)27(35)23-5-3-15-30-23/h18-25,30,33H,3-17H2,1-2H3,(H,31,34)/p+1/t18-,19-,20-,21-,22-,23-,24+,25-,28-,29-/m0/s1 |
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Potential Energy Epot(MMFF94)=112.43 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 486.721 g/mol | logS: -5.94142 | SlogP: 2.5916 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0556047 | Sterimol/B1: 2.33787 | Sterimol/B2: 5.12254 | Sterimol/B3: 5.65184 | |||
| Sterimol/B4: 5.93157 | Sterimol/L: 21.4885 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 784.6 | Positive charged surface: 631.216 | Negative charged surface: 153.384 | Volume: 501.75 | |||
| Hydrophobic surface: 625.473 | Hydrophilic surface: 159.127 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 10 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
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