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| SMILES: | O=C(NC(CC(C)C)C(=O)N)C(NC(=O)CNC(=O)C([NH3+])C)Cc1ccccc1 |
| InChI: | InChI=1/C20H31N5O4/c1-12(2)9-15(18(22)27)25-20(29)16(10-14-7-5-4-6-8-14)24-17(26)11-23-19(28)13(3)21/h4-8,12-13,15-16H,9-11,21H2,1-3H3,(H2,22,27)(H,23,28)(H,24,26)(H,25,29)/p+1/t13-,15+,16+/m1/s1 |
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Potential Energy Epot(MMFF94)=71.0421 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 406.507 g/mol | logS: -3.76978 | SlogP: -1.52333 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0948513 | Sterimol/B1: 2.8181 | Sterimol/B2: 2.84331 | Sterimol/B3: 5.8687 | |||
| Sterimol/B4: 8.73422 | Sterimol/L: 17.6611 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 739.811 | Positive charged surface: 515.058 | Negative charged surface: 224.753 | Volume: 405.125 | |||
| Hydrophobic surface: 421.188 | Hydrophilic surface: 318.623 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | 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: 0 | ||||
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