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| SMILES: | O(Cc1ccccc1)C(=O)NCCCCC(NC(=O)C)C(=O)NCc1ccccc1 |
| InChI: | InChI=1/C23H29N3O4/c1-18(27)26-21(22(28)25-16-19-10-4-2-5-11-19)14-8-9-15-24-23(29)30-17-20-12-6-3-7-13-20/h2-7,10-13,21H,8-9,14-17H2,1H3,(H,24,29)(H,25,28)(H,26,27)/t21-/m0/s1 |
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Potential Energy Epot(MMFF94)=57.8197 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 411.502 g/mol | logS: -4.33354 | SlogP: 3.437 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0358175 | Sterimol/B1: 1.969 | Sterimol/B2: 3.03842 | Sterimol/B3: 4.34462 | |||
| Sterimol/B4: 11.9908 | Sterimol/L: 21.9171 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 792.488 | Positive charged surface: 516.068 | Negative charged surface: 276.42 | Volume: 410.875 | |||
| Hydrophobic surface: 644.408 | Hydrophilic surface: 148.08 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | 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.