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| SMILES: | O=C1NC(=Nc2ncc(cc12)CN(C)c1ccc(cc1)C(=O)NC(CCC(=O)[O-])C(=O) [O-])N |
| InChI: | InChI=1/C21H22N6O6/c1-27(10-11-8-14-17(23-9-11)25-21(22)26-19(14)31)13-4-2-12(3-5-13)18(30)24-15(20(32)33)6-7-16(28)29/h2-5,8-9,15H,6-7,10H2,1H3,(H,24,30)(H,28,29)(H,32,33)(H3,22,23,25,26,31)/p-2/t15-/m0/s1 |
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Potential Energy Epot(MMFF94)=52.7249 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 452.427 g/mol | logS: -3.62949 | SlogP: -1.9476 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0840282 | Sterimol/B1: 2.14402 | Sterimol/B2: 3.77403 | Sterimol/B3: 4.59723 | |||
| Sterimol/B4: 10.3909 | Sterimol/L: 17.7478 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 708.781 | Positive charged surface: 413.52 | Negative charged surface: 295.261 | Volume: 397.625 | |||
| Hydrophobic surface: 294.813 | Hydrophilic surface: 413.968 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | 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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