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| SMILES: | O(Cc1ccccc1)C(=O)NC(CCCC[NH3+])C(=O)NCC(=O)N |
| InChI: | InChI=1/C16H24N4O4/c17-9-5-4-8-13(15(22)19-10-14(18)21)20-16(23)24-11-12-6-2-1-3-7-12/h1-3,6-7,13H,4-5,8-11,17H2,(H2,18,21)(H,19,22)(H,20,23)/p+1/t13-/m0/s1 |
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Potential Energy Epot(MMFF94)=19.1544 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 337.4 g/mol | logS: -2.33124 | SlogP: -0.4385 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0607731 | Sterimol/B1: 2.86599 | Sterimol/B2: 4.43308 | Sterimol/B3: 5.46848 | |||
| Sterimol/B4: 8.94009 | Sterimol/L: 17.474 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 669.254 | Positive charged surface: 481.119 | Negative charged surface: 188.135 | Volume: 332.25 | |||
| Hydrophobic surface: 377.204 | Hydrophilic surface: 292.05 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 1 | |||
| 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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