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| SMILES: | O1c2cc(ccc2OC1)CNC(=O)C1C2CC([NH+](C1)CC2)Cn1nnc(c1)CC1CCCCC 1 |
| InChI: | InChI=1/C26H35N5O3/c32-26(27-13-19-6-7-24-25(11-19)34-17-33-24)23-16-30-9-8-20(23)12-22(30)15-31-14-21(28-29-31)10-18-4-2-1-3-5-18/h6-7,11,14,18,20,22-23H,1-5,8-10,12-13,15-17H2,(H,27,32)/p+1/t20-,22+,23-/m0/s1 |
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Potential Energy Epot(MMFF94)=47.7198 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 466.606 g/mol | logS: -4.52751 | SlogP: 2.27207 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.060973 | Sterimol/B1: 3.57779 | Sterimol/B2: 4.58387 | Sterimol/B3: 6.12738 | |||
| Sterimol/B4: 8.32811 | Sterimol/L: 20.4823 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 784.207 | Positive charged surface: 603.774 | Negative charged surface: 180.432 | Volume: 459.75 | |||
| Hydrophobic surface: 632.594 | Hydrophilic surface: 151.613 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 3 | ||||||
| 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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