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| SMILES: | o1cccc1Cn1c2c(nc1CCNC(=O)C1CCC1)cc(cc2)C(=O)[O-] |
| InChI: | InChI=1/C20H21N3O4/c24-19(13-3-1-4-13)21-9-8-18-22-16-11-14(20(25)26)6-7-17(16)23(18)12-15-5-2-10-27-15/h2,5-7,10-11,13H,1,3-4,8-9,12H2,(H,21,24)(H,25,26)/p-1 |
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Potential Energy Epot(MMFF94)=33.3938 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 366.397 g/mol | logS: -4.31141 | SlogP: 1.76627 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0860175 | Sterimol/B1: 2.41288 | Sterimol/B2: 3.15532 | Sterimol/B3: 4.45577 | |||
| Sterimol/B4: 9.07559 | Sterimol/L: 17.5008 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 627.415 | Positive charged surface: 244.611 | Negative charged surface: 217.437 | Volume: 348.875 | |||
| Hydrophobic surface: 470.41 | Hydrophilic surface: 157.005 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | 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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