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| SMILES: | O=C(NC(CCC(=O)N)C(=O)NC(C=O)C)C(NC(=O)NC(CC(C)C)C(=O)[O-])C1 NC(=NCC1)N |
| InChI: | InChI=1/C21H36N8O7/c1-10(2)8-14(19(34)35)28-21(36)29-16(12-6-7-24-20(23)27-12)18(33)26-13(4-5-15(22)31)17(32)25-11(3)9-30/h9-14,16H,4-8H2,1-3H3,(H2,22,31)(H,25,32)(H,26,33)(H,34,35)(H3,23,24,27)(H2,28,29,36)/p-1/t11-,12-,13-,14-,16-/m0/s1 |
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Potential Energy Epot(MMFF94)=-15.4114 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 511.56 g/mol | logS: -3.05235 | SlogP: -4.0507 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0954353 | Sterimol/B1: 2.54385 | Sterimol/B2: 5.42628 | Sterimol/B3: 7.3142 | |||
| Sterimol/B4: 9.40052 | Sterimol/L: 18.9728 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 838.866 | Positive charged surface: 571.998 | Negative charged surface: 266.868 | Volume: 470.5 | |||
| Hydrophobic surface: 364.341 | Hydrophilic surface: 474.525 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 7 | Hydrogen bond acceptors: 6 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 3 | Oprea's lead like rule: 0 | ||||
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