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| SMILES: | O1CCCC1CNC(=O)Cn1cc(c2c1cccc2)C(=O)c1occc1 |
| InChI: | InChI=1/C20H20N2O4/c23-19(21-11-14-5-3-9-25-14)13-22-12-16(15-6-1-2-7-17(15)22)20(24)18-8-4-10-26-18/h1-2,4,6-8,10,12,14H,3,5,9,11,13H2,(H,21,23)/t14-/m0/s1 |
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Potential Energy Epot(MMFF94)=78.3077 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 352.39 g/mol | logS: -4.26076 | SlogP: 3.0269 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.042025 | Sterimol/B1: 2.52559 | Sterimol/B2: 3.05336 | Sterimol/B3: 3.95337 | |||
| Sterimol/B4: 10.3089 | Sterimol/L: 17.5734 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 632.146 | Positive charged surface: 392.877 | Negative charged surface: 233.426 | Volume: 336 | |||
| Hydrophobic surface: 537.672 | Hydrophilic surface: 94.474 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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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Ions/Tautomers related molecules: no related molecules available.