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| SMILES: | O=C1NC(=Nc2c1c(C)c(NCc1ccc(cc1)C(=O)NC(CCC(=O)[O-])C(=O)[O-] )cc2)N |
| InChI: | InChI=1/C22H23N5O6/c1-11-14(6-7-15-18(11)20(31)27-22(23)26-15)24-10-12-2-4-13(5-3-12)19(30)25-16(21(32)33)8-9-17(28)29/h2-7,16,24H,8-10H2,1H3,(H,25,30)(H,28,29)(H,32,33)(H3,23,26,27,31)/p-2/t16-/m0/s1 |
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Potential Energy Epot(MMFF94)=59.9353 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 451.439 g/mol | logS: -4.60589 | SlogP: -1.05848 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0324404 | Sterimol/B1: 3.77702 | Sterimol/B2: 3.84645 | Sterimol/B3: 4.626 | |||
| Sterimol/B4: 6.09822 | Sterimol/L: 22.4478 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 725.47 | Positive charged surface: 410.66 | Negative charged surface: 314.811 | Volume: 401.875 | |||
| Hydrophobic surface: 355.69 | Hydrophilic surface: 369.78 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 3 | Acid groups: 4 | 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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