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| SMILES: | O=C(NCC(=O)[O-])C(NC(=O)C([NH3+])Cc1nc[nH]c1)CCCC[NH3+] |
| InChI: | InChI=1/C14H24N6O4/c15-4-2-1-3-11(14(24)18-7-12(21)22)20-13(23)10(16)5-9-6-17-8-19-9/h6,8,10-11H,1-5,7,15-16H2,(H,17,19)(H,18,24)(H,20,23)(H,21,22)/p+1/t10-,11-/m0/s1 |
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Potential Energy Epot(MMFF94)=29.8775 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 341.392 g/mol | logS: -0.71773 | SlogP: -4.67423 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0797317 | Sterimol/B1: 2.81032 | Sterimol/B2: 3.3426 | Sterimol/B3: 4.16122 | |||
| Sterimol/B4: 10.3536 | Sterimol/L: 17.0905 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 642.157 | Positive charged surface: 488.137 | Negative charged surface: 154.02 | Volume: 322.375 | |||
| Hydrophobic surface: 293.8 | Hydrophilic surface: 348.357 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 4 | Acid groups: 2 | Basic groups: 2 | |||
| Chiral centers: 2 | ||||||
| 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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