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| SMILES: | O=C1NC(=NC=2NCC(N(C1=2)C)CNc1ccc(cc1)C(=O)NC(CCC(=O)[O-])C(= O)[O-])N |
| InChI: | InChI=1/C20H25N7O6/c1-27-12(9-23-16-15(27)18(31)26-20(21)25-16)8-22-11-4-2-10(3-5-11)17(30)24-13(19(32)33)6-7-14(28)29/h2-5,12-13,22H,6-9H2,1H3,(H,24,30)(H,28,29)(H,32,33)(H4,21,23,25,26,31)/p-2/t12-,13-/m0/s1 |
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Potential Energy Epot(MMFF94)=89.3308 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 457.447 g/mol | logS: -3.18099 | SlogP: -4.0059 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0870277 | Sterimol/B1: 2.57756 | Sterimol/B2: 2.676 | Sterimol/B3: 6.16003 | |||
| Sterimol/B4: 7.72861 | Sterimol/L: 18.4904 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 729.16 | Positive charged surface: 459.658 | Negative charged surface: 269.501 | Volume: 401.625 | |||
| Hydrophobic surface: 313.34 | Hydrophilic surface: 415.82 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 3 | Acid groups: 4 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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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