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| SMILES: | O=C(C)c1cc(NC(=O)N2CCCC2C(=O)Nc2ccccc2CC)ccc1 |
| InChI: | InChI=1/C22H25N3O3/c1-3-16-8-4-5-11-19(16)24-21(27)20-12-7-13-25(20)22(28)23-18-10-6-9-17(14-18)15(2)26/h4-6,8-11,14,20H,3,7,12-13H2,1-2H3,(H,23,28)(H,24,27)/t20-/m1/s1 |
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Potential Energy Epot(MMFF94)=98.9573 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 379.46 g/mol | logS: -4.85897 | SlogP: 4.08657 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0641861 | Sterimol/B1: 2.02201 | Sterimol/B2: 5.18172 | Sterimol/B3: 5.69378 | |||
| Sterimol/B4: 7.16863 | Sterimol/L: 16.4622 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 667.267 | Positive charged surface: 419.935 | Negative charged surface: 247.332 | Volume: 374.375 | |||
| Hydrophobic surface: 556.493 | Hydrophilic surface: 110.774 | |||||
| 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.