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| SMILES: | O=C1NC(=Nc2ncc(nc12)CNc1ccc(cc1)C(=O)NC(CCC(=O)[O-])C(=O)[O- ])NC |
| InChI: | InChI=1/C20H21N7O6/c1-21-20-26-16-15(18(31)27-20)24-12(9-23-16)8-22-11-4-2-10(3-5-11)17(30)25-13(19(32)33)6-7-14(28)29/h2-5,9,13,22H,6-8H2,1H3,(H,25,30)(H,28,29)(H,32,33)(H2,21,23,26,27,31)/p-2/t13-/m1/s1 |
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Potential Energy Epot(MMFF94)=84.0506 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 453.415 g/mol | logS: -2.44025 | SlogP: -2.3162 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0345883 | Sterimol/B1: 4.14722 | Sterimol/B2: 4.318 | Sterimol/B3: 4.63866 | |||
| Sterimol/B4: 6.26976 | Sterimol/L: 22.8161 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 742.604 | Positive charged surface: 446.815 | Negative charged surface: 295.79 | Volume: 392.125 | |||
| Hydrophobic surface: 344.259 | Hydrophilic surface: 398.345 | |||||
| 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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