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| SMILES: | O1c2cc(ccc2OC1)CNC(=O)C1C2CC([NH+](C1)CC2)Cn1nnc(c1)C1(O)CCC C1 |
| InChI: | InChI=1/C24H31N5O4/c30-23(25-11-16-3-4-20-21(9-16)33-15-32-20)19-13-28-8-5-17(19)10-18(28)12-29-14-22(26-27-29)24(31)6-1-2-7-24/h3-4,9,14,17-19,31H,1-2,5-8,10-13,15H2,(H,25,30)/p+1/t17-,18-,19+/m1/s1 |
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Potential Energy Epot(MMFF94)=63.4399 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 454.551 g/mol | logS: -2.41815 | SlogP: 1.2224 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0620357 | Sterimol/B1: 2.45173 | Sterimol/B2: 5.46748 | Sterimol/B3: 5.97704 | |||
| Sterimol/B4: 7.38804 | Sterimol/L: 18.42 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 750.198 | Positive charged surface: 555.747 | Negative charged surface: 194.45 | Volume: 435.25 | |||
| Hydrophobic surface: 565.456 | Hydrophilic surface: 184.742 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 6 | 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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