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| SMILES: | O=C(NNC(=O)CCn1c2CCCCc2c2c1cccc2)c1ccccc1C(=O)[O-] |
| InChI: | InChI=1/C23H23N3O4/c27-21(24-25-22(28)17-9-1-2-10-18(17)23(29)30)13-14-26-19-11-5-3-7-15(19)16-8-4-6-12-20(16)26/h1-3,5,7,9-11H,4,6,8,12-14H2,(H,24,27)(H,25,28)(H,29,30)/p-1 |
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Potential Energy Epot(MMFF94)=54.1461 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 404.446 g/mol | logS: -4.99433 | SlogP: 2.00124 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0268099 | Sterimol/B1: 3.21135 | Sterimol/B2: 3.26021 | Sterimol/B3: 3.34158 | |||
| Sterimol/B4: 8.37465 | Sterimol/L: 19.0883 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 679.646 | Positive charged surface: 394.339 | Negative charged surface: 280.144 | Volume: 383.375 | |||
| Hydrophobic surface: 511.86 | Hydrophilic surface: 167.786 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| 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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