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| SMILES: | O1C(C(=O)NCCNC(=O)NC2CCCCC2)C(O)C([O-])C1n1c2NC=NC(=O)c2nc1 |
| InChI: | InChI=1/C19H26N7O6/c27-12-13(28)18(26-9-24-11-15(26)22-8-23-16(11)29)32-14(12)17(30)20-6-7-21-19(31)25-10-4-2-1-3-5-10/h8-10,12-14,18,27H,1-7H2,(H,20,30)(H2,21,25,31)(H,22,23,29)/q-1/t12-,13-,14+,18-/m0/s1 |
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Potential Energy Epot(MMFF94)=29.8238 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 448.46 g/mol | logS: -2.54629 | SlogP: -0.6219 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0467734 | Sterimol/B1: 2.56203 | Sterimol/B2: 3.71754 | Sterimol/B3: 6.14958 | |||
| Sterimol/B4: 6.19982 | Sterimol/L: 21.8545 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 725.039 | Positive charged surface: 526.31 | Negative charged surface: 198.73 | Volume: 393.5 | |||
| Hydrophobic surface: 434.167 | Hydrophilic surface: 290.872 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 7 | Acid groups: 1 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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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