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| SMILES: | O1CCCC(=O)NC(C(C)C)C(=O)NC(Cc2ccc1cc2)C(O)C[NH2+]CCC(C)C |
| InChI: | InChI=1/C24H39N3O4/c1-16(2)11-12-25-15-21(28)20-14-18-7-9-19(10-8-18)31-13-5-6-22(29)27-23(17(3)4)24(30)26-20/h7-10,16-17,20-21,23,25,28H,5-6,11-15H2,1-4H3,(H,26,30)(H,27,29)/p+1/t20-,21+,23+/m0/s1 |
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Potential Energy Epot(MMFF94)=82.7275 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 434.601 g/mol | logS: -3.87814 | SlogP: 0.99767 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0830138 | Sterimol/B1: 2.08759 | Sterimol/B2: 4.71183 | Sterimol/B3: 6.04776 | |||
| Sterimol/B4: 6.26453 | Sterimol/L: 20.2892 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 715.822 | Positive charged surface: 522.691 | Negative charged surface: 193.131 | Volume: 454.125 | |||
| Hydrophobic surface: 526.89 | Hydrophilic surface: 188.932 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 1 | |||
| 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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