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| SMILES: | Oc1ccc(cc1)CC(NC(=O)C(NC(OCc1ccccc1)=O)Cc1[nH+]c[nH]c1)C(=O) N |
| InChI: | InChI=1/C23H25N5O5/c24-21(30)19(10-15-6-8-18(29)9-7-15)27-22(31)20(11-17-12-25-14-26-17)28-23(32)33-13-16-4-2-1-3-5-16/h1-9,12,14,19-20,29H,10-11,13H2,(H2,24,30)(H,25,26)(H,27,31)(H,28,32)/p+1/t19-,20-/m1/s1 |
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Potential Energy Epot(MMFF94)=47.6063 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 452.491 g/mol | logS: -4.0885 | SlogP: 0.85104 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.109259 | Sterimol/B1: 2.63255 | Sterimol/B2: 4.81875 | Sterimol/B3: 5.84333 | |||
| Sterimol/B4: 9.41198 | Sterimol/L: 17.5586 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 768.04 | Positive charged surface: 523.937 | Negative charged surface: 244.103 | Volume: 426 | |||
| Hydrophobic surface: 462.015 | Hydrophilic surface: 306.025 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 2 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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