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| SMILES: | O(C(=O)CNC(=O)c1ccc(cc1)-c1ccccc1)CC(=O)NC1CCCC(C)C1C |
| InChI: | InChI=1/C25H30N2O4/c1-17-7-6-10-22(18(17)2)27-23(28)16-31-24(29)15-26-25(30)21-13-11-20(12-14-21)19-8-4-3-5-9-19/h3-5,8-9,11-14,17-18,22H,6-7,10,15-16H2,1-2H3,(H,26,30)(H,27,28)/t17-,18+,22-/m0/s1 |
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Potential Energy Epot(MMFF94)=106.743 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 422.525 g/mol | logS: -6.72626 | SlogP: 3.5675 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0234345 | Sterimol/B1: 2.94225 | Sterimol/B2: 3.8925 | Sterimol/B3: 5.00861 | |||
| Sterimol/B4: 7.33005 | Sterimol/L: 24.1151 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 757.844 | Positive charged surface: 459.244 | Negative charged surface: 288.431 | Volume: 425.25 | |||
| Hydrophobic surface: 595.316 | Hydrophilic surface: 162.528 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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.