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| SMILES: | Oc1ccc(cc1)CC(CC(=O)C([NH3+])CCCNC(=[NH2+])N)C(=O)[O-] |
| InChI: | InChI=1/C16H24N4O4/c17-13(2-1-7-20-16(18)19)14(22)9-11(15(23)24)8-10-3-5-12(21)6-4-10/h3-6,11,13,21H,1-2,7-9,17H2,(H,23,24)(H4,18,19,20)/p+1/t11-,13+/m1/s1 |
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Potential Energy Epot(MMFF94)=-77.5475 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 337.4 g/mol | logS: -1.65066 | SlogP: -3.68593 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0652236 | Sterimol/B1: 3.26481 | Sterimol/B2: 3.56573 | Sterimol/B3: 3.61353 | |||
| Sterimol/B4: 7.28874 | Sterimol/L: 18.0438 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 611.707 | Positive charged surface: 423.281 | Negative charged surface: 188.427 | Volume: 324.375 | |||
| Hydrophobic surface: 292.673 | Hydrophilic surface: 319.034 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 4 | |||
| 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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