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| SMILES: | O(C(=O)CN(C(C(=O)NC1CCCCC1)c1ccc(cc1)C)Cc1ccccc1)CC |
| InChI: | InChI=1/C26H34N2O3/c1-3-31-24(29)19-28(18-21-10-6-4-7-11-21)25(22-16-14-20(2)15-17-22)26(30)27-23-12-8-5-9-13-23/h4,6-7,10-11,14-17,23,25H,3,5,8-9,12-13,18-19H2,1-2H3,(H,27,30)/t25-/m1/s1 |
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Potential Energy Epot(MMFF94)=126.06 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 422.569 g/mol | logS: -5.87724 | SlogP: 4.91222 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.145346 | Sterimol/B1: 2.96867 | Sterimol/B2: 5.8541 | Sterimol/B3: 6.55156 | |||
| Sterimol/B4: 7.31165 | Sterimol/L: 18.4837 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 739.262 | Positive charged surface: 501.929 | Negative charged surface: 237.333 | Volume: 436.125 | |||
| Hydrophobic surface: 661.502 | Hydrophilic surface: 77.76 | |||||
| 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: 0 | ||||
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