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| SMILES: | O=C1NC(=Nc2c1cc(cc2)CN(C)c1ccc(cc1)C(=O)NC(CCC(=O)[O-])C(=O) [O-])N |
| InChI: | InChI=1/C22H23N5O6/c1-27(11-12-2-7-16-15(10-12)20(31)26-22(23)25-16)14-5-3-13(4-6-14)19(30)24-17(21(32)33)8-9-18(28)29/h2-7,10,17H,8-9,11H2,1H3,(H,24,30)(H,28,29)(H,32,33)(H3,23,25,26,31)/p-2/t17-/m0/s1 |
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Potential Energy Epot(MMFF94)=62.2599 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 451.439 g/mol | logS: -4.57637 | SlogP: -1.3426 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0573808 | Sterimol/B1: 2.15739 | Sterimol/B2: 3.71217 | Sterimol/B3: 4.44423 | |||
| Sterimol/B4: 9.48099 | Sterimol/L: 19.495 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 716.721 | Positive charged surface: 418.767 | Negative charged surface: 297.954 | Volume: 403.75 | |||
| Hydrophobic surface: 334.285 | Hydrophilic surface: 382.436 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | 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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