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| SMILES: | O=C1NC(=NC=2NCC(N(C1=2)CC)CNc1ccc(cc1)C(=O)NC(CCC(=O)[O-])C( =O)[O-])N |
| InChI: | InChI=1/C21H27N7O6/c1-2-28-13(10-24-17-16(28)19(32)27-21(22)26-17)9-23-12-5-3-11(4-6-12)18(31)25-14(20(33)34)7-8-15(29)30/h3-6,13-14,23H,2,7-10H2,1H3,(H,25,31)(H,29,30)(H,33,34)(H4,22,24,26,27,32)/p-2/t13-,14+/m1/s1 |
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Potential Energy Epot(MMFF94)=88.6061 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 471.474 g/mol | logS: -3.5082 | SlogP: -3.6158 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0849812 | Sterimol/B1: 2.29809 | Sterimol/B2: 3.39213 | Sterimol/B3: 5.74813 | |||
| Sterimol/B4: 8.60636 | Sterimol/L: 18.5175 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 753.868 | Positive charged surface: 466.908 | Negative charged surface: 286.96 | Volume: 420.125 | |||
| Hydrophobic surface: 321.115 | Hydrophilic surface: 432.753 | |||||
| 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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