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| SMILES: | O=C(Nc1ncc2c(c1)cccc2)CC1(CCCCC1)CC(=O)[O-] |
| InChI: | InChI=1/C19H22N2O3/c22-17(11-19(12-18(23)24)8-4-1-5-9-19)21-16-10-14-6-2-3-7-15(14)13-20-16/h2-3,6-7,10,13H,1,4-5,8-9,11-12H2,(H,23,24)(H,20,21,22)/p-1 |
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Potential Energy Epot(MMFF94)=41.4628 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 325.388 g/mol | logS: -5.21393 | SlogP: 2.6539 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0527918 | Sterimol/B1: 2.58752 | Sterimol/B2: 3.21325 | Sterimol/B3: 4.0695 | |||
| Sterimol/B4: 7.02235 | Sterimol/L: 16.8121 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 571.437 | Positive charged surface: 357.27 | Negative charged surface: 203.975 | Volume: 317.5 | |||
| Hydrophobic surface: 430.681 | Hydrophilic surface: 140.756 | |||||
| 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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