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| SMILES: | O1C(OC2C(O)C(N(C(=O)C[NH3+])C)C(O)CC2[NH3+])C(N)CCC1C([NH3+] )C |
| InChI: | InChI=1/C16H33N5O5/c1-7(18)11-4-3-8(19)16(25-11)26-15-9(20)5-10(22)13(14(15)24)21(2)12(23)6-17/h7-11,13-16,22,24H,3-6,17-20H2,1-2H3/p+3/t7-,8+,9-,10+,11-,13+,14+,15-,16+/m1/s1 |
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Potential Energy Epot(MMFF94)=102.292 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 378.494 g/mol | logS: 0.65948 | SlogP: -5.3607 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.419116 | Sterimol/B1: 2.78615 | Sterimol/B2: 3.73461 | Sterimol/B3: 6.46151 | |||
| Sterimol/B4: 7.24584 | Sterimol/L: 12.9835 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 567.15 | Positive charged surface: 495.594 | Negative charged surface: 71.5562 | Volume: 367.625 | |||
| Hydrophobic surface: 291.72 | Hydrophilic surface: 275.43 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 3 | |||
| Chiral centers: 9 | ||||||
| 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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