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| SMILES: | O1C(OC2C([NH3+])C(O)C(OC)C(NC)C2O)C([NH3+])CCC1C([NH+](C)C)C |
| InChI: | InChI=1/C17H36N4O5/c1-8(21(3)4)10-7-6-9(18)17(25-10)26-15-11(19)13(22)16(24-5)12(20-2)14(15)23/h8-17,20,22-23H,6-7,18-19H2,1-5H3/p+3/t8-,9-,10+,11+,12+,13-,14-,15+,16+,17-/m0/s1 |
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Potential Energy Epot(MMFF94)=117.17 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 379.522 g/mol | logS: 0.50308 | SlogP: -5.0309 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.241663 | Sterimol/B1: 3.374 | Sterimol/B2: 4.23151 | Sterimol/B3: 4.75917 | |||
| Sterimol/B4: 8.0432 | Sterimol/L: 12.8878 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 592.76 | Positive charged surface: 553.546 | Negative charged surface: 39.2143 | Volume: 384.125 | |||
| Hydrophobic surface: 403.554 | Hydrophilic surface: 189.206 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 3 | |||
| Chiral centers: 10 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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