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| SMILES: | OC1(CC2=NNC(=O)C2C(C1C(OCC=C)=O)c1ccc(cc1)C)C |
| InChI: | InChI=1/C19H22N2O4/c1-4-9-25-18(23)16-14(12-7-5-11(2)6-8-12)15-13(10-19(16,3)24)20-21-17(15)22/h4-8,14-16,24H,1,9-10H2,2-3H3,(H,21,22)/t14-,15-,16+,19+/m1/s1 |
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Potential Energy Epot(MMFF94)=161.717 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 342.395 g/mol | logS: -3.20063 | SlogP: 1.68072 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.255998 | Sterimol/B1: 2.28397 | Sterimol/B2: 3.55604 | Sterimol/B3: 6.33885 | |||
| Sterimol/B4: 8.94463 | Sterimol/L: 13.831 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 562.822 | Positive charged surface: 359.403 | Negative charged surface: 203.419 | Volume: 322.75 | |||
| Hydrophobic surface: 356.923 | Hydrophilic surface: 205.899 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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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