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| SMILES: | O(CC)c1ccc(cc1)CNC(=O)C1CC2[NH+](CCC2)C12c1c(NC2=O)cccc1 |
| InChI: | InChI=1/C24H27N3O3/c1-2-30-18-11-9-16(10-12-18)15-25-22(28)20-14-17-6-5-13-27(17)24(20)19-7-3-4-8-21(19)26-23(24)29/h3-4,7-12,17,20H,2,5-6,13-15H2,1H3,(H,25,28)(H,26,29)/p+1/t17-,20-,24-/m0/s1 |
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Potential Energy Epot(MMFF94)=68.4707 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 406.506 g/mol | logS: -4.5604 | SlogP: 2.1942 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0885686 | Sterimol/B1: 3.48683 | Sterimol/B2: 4.13983 | Sterimol/B3: 4.22059 | |||
| Sterimol/B4: 6.29761 | Sterimol/L: 18.3019 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 649.806 | Positive charged surface: 471.28 | Negative charged surface: 178.525 | Volume: 401.25 | |||
| Hydrophobic surface: 525.638 | Hydrophilic surface: 124.168 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | 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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