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| SMILES: | O=C1N(C(N(O)C(=O)Nc2ccc(cc2)C)C(N1CC(=O)NCC(=O)[O-])(C)C)c1c cc(cc1)C |
| InChI: | InChI=1/C24H29N5O6/c1-15-5-9-17(10-6-15)26-22(33)29(35)21-24(3,4)27(14-19(30)25-13-20(31)32)23(34)28(21)18-11-7-16(2)8-12-18/h5-12,21,35H,13-14H2,1-4H3,(H,25,30)(H,26,33)(H,31,32)/p-1/t21-/m1/s1 |
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Potential Energy Epot(MMFF94)=90.2633 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 482.517 g/mol | logS: -4.91794 | SlogP: 1.43954 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.140367 | Sterimol/B1: 2.54214 | Sterimol/B2: 3.04862 | Sterimol/B3: 5.42191 | |||
| Sterimol/B4: 13.2474 | Sterimol/L: 19.0694 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 771.014 | Positive charged surface: 436.583 | Negative charged surface: 334.431 | Volume: 452 | |||
| Hydrophobic surface: 542.915 | Hydrophilic surface: 228.099 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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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