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| SMILES: | OC1C(NC(=O)c2nccnc2)C=C(CC1O)C(=O)NC(Cc1ccc(O)cc1)C(=O)N |
| InChI: | InChI=1/C21H23N5O6/c22-19(30)15(7-11-1-3-13(27)4-2-11)26-20(31)12-8-14(18(29)17(28)9-12)25-21(32)16-10-23-5-6-24-16/h1-6,8,10,14-15,17-18,27-29H,7,9H2,(H2,22,30)(H,25,32)(H,26,31)/t14-,15+,17-,18-/m1/s1 |
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Potential Energy Epot(MMFF94)=118.575 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 441.444 g/mol | logS: -1.22729 | SlogP: -1.45473 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0905233 | Sterimol/B1: 3.81909 | Sterimol/B2: 4.56784 | Sterimol/B3: 4.91853 | |||
| Sterimol/B4: 7.41937 | Sterimol/L: 18.6101 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 708.122 | Positive charged surface: 477.086 | Negative charged surface: 231.036 | Volume: 394 | |||
| Hydrophobic surface: 369.274 | Hydrophilic surface: 338.848 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 8 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.