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| SMILES: | O1C(OC2CC([NH3+])C(OC)C(N(C(=O)C[NH3+])C)C2O)C([NH3+])CCC1C( [NH3+])C |
| InChI: | InChI=1/C17H35N5O5/c1-8(19)11-5-4-9(20)17(26-11)27-12-6-10(21)16(25-3)14(15(12)24)22(2)13(23)7-18/h8-12,14-17,24H,4-7,18-21H2,1-3H3/p+4/t8-,9-,10-,11+,12+,14+,15+,16-,17-/m0/s1 |
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Potential Energy Epot(MMFF94)=128.369 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 393.529 g/mol | logS: 0.33869 | SlogP: -5.4234 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.152236 | Sterimol/B1: 2.28057 | Sterimol/B2: 2.905 | Sterimol/B3: 5.92045 | |||
| Sterimol/B4: 7.91971 | Sterimol/L: 14.6114 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 662.817 | Positive charged surface: 598.75 | Negative charged surface: 64.0662 | Volume: 391.625 | |||
| Hydrophobic surface: 345.895 | Hydrophilic surface: 316.922 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 4 | |||
| Chiral centers: 9 | ||||||
| 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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