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| SMILES: | O=C(NCC(=O)NC(CCCC[NH3+])C(=O)[O-])C([NH3+])Cc1nc[nH]c1 |
| InChI: | InChI=1/C14H24N6O4/c15-4-2-1-3-11(14(23)24)20-12(21)7-18-13(22)10(16)5-9-6-17-8-19-9/h6,8,10-11H,1-5,7,15-16H2,(H,17,19)(H,18,22)(H,20,21)(H,23,24)/p+1/t10-,11-/m0/s1 |
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Potential Energy Epot(MMFF94)=27.6253 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: 0.0402503 | Sterimol/B1: 3.95117 | Sterimol/B2: 4.06133 | Sterimol/B3: 4.66157 | |||
| Sterimol/B4: 6.09485 | Sterimol/L: 19.4207 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 645.32 | Positive charged surface: 496.933 | Negative charged surface: 148.386 | Volume: 322.25 | |||
| Hydrophobic surface: 290.222 | Hydrophilic surface: 355.098 | |||||
| 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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