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| SMILES: | O=C(C)c1ccc(NC(=O)C(=O)NC2CCCc3c2cccc3)cc1 |
| InChI: | InChI=1/C20H20N2O3/c1-13(23)14-9-11-16(12-10-14)21-19(24)20(25)22-18-8-4-6-15-5-2-3-7-17(15)18/h2-3,5,7,9-12,18H,4,6,8H2,1H3,(H,21,24)(H,22,25)/t18-/m0/s1 |
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Potential Energy Epot(MMFF94)=97.8062 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 336.391 g/mol | logS: -4.74057 | SlogP: 3.11697 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0286041 | Sterimol/B1: 2.57725 | Sterimol/B2: 4.00434 | Sterimol/B3: 4.76837 | |||
| Sterimol/B4: 5.02792 | Sterimol/L: 18.8603 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 602.17 | Positive charged surface: 360.453 | Negative charged surface: 241.716 | Volume: 325.875 | |||
| Hydrophobic surface: 475.484 | Hydrophilic surface: 126.686 | |||||
| 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.