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| SMILES: | O=C1NC(=Nc2ncc(nc12)CNc1ccc(cc1CC)C(=O)NC(CCC(=O)[O-])C(=O)[ O-])N |
| InChI: | InChI=1/C21H23N7O6/c1-2-10-7-11(18(31)26-14(20(33)34)5-6-15(29)30)3-4-13(10)23-8-12-9-24-17-16(25-12)19(32)28-21(22)27-17/h3-4,7,9,14,23H,2,5-6,8H2,1H3,(H,26,31)(H,29,30)(H,33,34)(H3,22,24,27,28,32)/p-2/t14-/m0/s1 |
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Potential Energy Epot(MMFF94)=84.7233 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 467.442 g/mol | logS: -3.22193 | SlogP: -2.01453 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0643074 | Sterimol/B1: 2.25533 | Sterimol/B2: 4.57701 | Sterimol/B3: 4.86526 | |||
| Sterimol/B4: 8.55828 | Sterimol/L: 21.3819 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 748.61 | Positive charged surface: 428.006 | Negative charged surface: 320.604 | Volume: 408.75 | |||
| Hydrophobic surface: 286.387 | Hydrophilic surface: 462.223 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 5 | 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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