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| SMILES: | O(CC)c1ccccc1C(=O)NCC(=O)NC1CCCc2c1cccc2 |
| InChI: | InChI=1/C21H24N2O3/c1-2-26-19-13-6-5-11-17(19)21(25)22-14-20(24)23-18-12-7-9-15-8-3-4-10-16(15)18/h3-6,8,10-11,13,18H,2,7,9,12,14H2,1H3,(H,22,25)(H,23,24)/t18-/m0/s1 |
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Potential Energy Epot(MMFF94)=91.8222 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 352.434 g/mol | logS: -4.74993 | SlogP: 3.10437 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.066258 | Sterimol/B1: 2.25842 | Sterimol/B2: 3.093 | Sterimol/B3: 4.98175 | |||
| Sterimol/B4: 7.62775 | Sterimol/L: 18.1597 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 646.362 | Positive charged surface: 430.015 | Negative charged surface: 216.347 | Volume: 349 | |||
| Hydrophobic surface: 546.773 | Hydrophilic surface: 99.589 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | 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.