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| SMILES: | O1C(OC2C(O)C(N(C(=O)C[NH3+])C)C(OC)CC2[NH3+])C([NH3+])CCC1CN C |
| InChI: | InChI=1/C17H35N5O5/c1-21-8-9-4-5-10(19)17(26-9)27-16-11(20)6-12(25-3)14(15(16)24)22(2)13(23)7-18/h9-12,14-17,21,24H,4-8,18-20H2,1-3H3/p+3/t9-,10+,11-,12-,14+,15+,16+,17+/m0/s1 |
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Potential Energy Epot(MMFF94)=99.8768 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 392.521 g/mol | logS: 0.56593 | SlogP: -4.8344 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.258003 | Sterimol/B1: 2.25301 | Sterimol/B2: 3.91186 | Sterimol/B3: 7.18377 | |||
| Sterimol/B4: 7.42704 | Sterimol/L: 13.9422 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 643.678 | Positive charged surface: 603.888 | Negative charged surface: 39.7896 | Volume: 384.875 | |||
| Hydrophobic surface: 442.133 | Hydrophilic surface: 201.545 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 3 | |||
| Chiral centers: 8 | ||||||
| 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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