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| SMILES: | O=C1Nc2c(N(C1)C(=O)NC(C(C)C)C(=O)N1CCCC1C(=O)[O-])cccc2 |
| InChI: | InChI=1/C19H24N4O5/c1-11(2)16(17(25)22-9-5-8-14(22)18(26)27)21-19(28)23-10-15(24)20-12-6-3-4-7-13(12)23/h3-4,6-7,11,14,16H,5,8-10H2,1-2H3,(H,20,24)(H,21,28)(H,26,27)/p-1/t14-,16-/m0/s1 |
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Potential Energy Epot(MMFF94)=82.6632 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 387.416 g/mol | logS: -3.27913 | SlogP: -0.0798 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.110008 | Sterimol/B1: 2.75884 | Sterimol/B2: 3.13623 | Sterimol/B3: 5.08764 | |||
| Sterimol/B4: 8.18608 | Sterimol/L: 16.6211 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 619.557 | Positive charged surface: 376.398 | Negative charged surface: 243.16 | Volume: 359.125 | |||
| Hydrophobic surface: 397.491 | Hydrophilic surface: 222.066 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
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