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| SMILES: | O1CC[NH+](CC1C(=O)N(CC1CCCCC1)Cc1nc[nH]c1)Cc1ccccc1 |
| InChI: | InChI=1/C23H32N4O2/c28-23(22-17-26(11-12-29-22)14-19-7-3-1-4-8-19)27(16-21-13-24-18-25-21)15-20-9-5-2-6-10-20/h1,3-4,7-8,13,18,20,22H,2,5-6,9-12,14-17H2,(H,24,25)/p+1/t22-/m0/s1 |
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Potential Energy Epot(MMFF94)=71.4309 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 397.543 g/mol | logS: -4.28941 | SlogP: 2.3353 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0502726 | Sterimol/B1: 2.79462 | Sterimol/B2: 4.28412 | Sterimol/B3: 5.18988 | |||
| Sterimol/B4: 6.24468 | Sterimol/L: 19.3998 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 676.097 | Positive charged surface: 513.328 | Negative charged surface: 162.769 | Volume: 411.375 | |||
| Hydrophobic surface: 568.843 | Hydrophilic surface: 107.254 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 1 | ||||||
| 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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