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| SMILES: | O=C1NC(=Nc2[nH]cc(c12)CCc1ccc(cc1)C(=O)NC(CCC(=O)[O-])C(=O)[ O-])N |
| InChI: | InChI=1/C20H21N5O6/c21-20-24-16-15(18(29)25-20)12(9-22-16)6-3-10-1-4-11(5-2-10)17(28)23-13(19(30)31)7-8-14(26)27/h1-2,4-5,9,13H,3,6-8H2,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29)/p-2/t13-/m0/s1 |
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Potential Energy Epot(MMFF94)=35.377 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 425.401 g/mol | logS: -3.81339 | SlogP: -2.13216 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0424488 | Sterimol/B1: 2.69751 | Sterimol/B2: 4.83646 | Sterimol/B3: 5.09154 | |||
| Sterimol/B4: 6.18243 | Sterimol/L: 21.3287 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 694.166 | Positive charged surface: 379.231 | Negative charged surface: 314.935 | Volume: 373.25 | |||
| Hydrophobic surface: 277.402 | Hydrophilic surface: 416.764 | |||||
| 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: 1 | ||||
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