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| SMILES: | O=C(NCCc1c2c([nH]c1)cccc2)C1CCCCC1C(=O)[O-] |
| InChI: | InChI=1/C18H22N2O3/c21-17(14-6-1-2-7-15(14)18(22)23)19-10-9-12-11-20-16-8-4-3-5-13(12)16/h3-5,8,11,14-15,20H,1-2,6-7,9-10H2,(H,19,21)(H,22,23)/p-1/t14-,15-/m0/s1 |
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Potential Energy Epot(MMFF94)=12.4893 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 313.377 g/mol | logS: -3.23445 | SlogP: 1.38287 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0450674 | Sterimol/B1: 2.5199 | Sterimol/B2: 3.11483 | Sterimol/B3: 3.99128 | |||
| Sterimol/B4: 6.81083 | Sterimol/L: 16.9701 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 565.059 | Positive charged surface: 364.046 | Negative charged surface: 196.554 | Volume: 304.375 | |||
| Hydrophobic surface: 429.543 | Hydrophilic surface: 135.516 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 1 | 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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