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| SMILES: | O1C(OC2C(O)C(OC3OCC(O)(C)C([NH2+]C)C3[O-])C([NH3+])CC2N)C([N H3+])CC=C1C[NH3+] |
| InChI: | InChI=1/C19H36N5O7/c1-19(27)7-28-18(13(26)16(19)24-2)31-15-11(23)5-10(22)14(12(15)25)30-17-9(21)4-3-8(6-20)29-17/h3,9-18,24-25,27H,4-7,20-23H2,1-2H3/q-1/p+4/t9-,10+,11-,12+,13-,14+,15-,16+,17-,18-,19+/m1/s1 |
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Potential Energy Epot(MMFF94)=64.2718 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 450.557 g/mol | logS: 0.87171 | SlogP: -6.5899 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.177362 | Sterimol/B1: 2.73416 | Sterimol/B2: 5.70616 | Sterimol/B3: 6.13775 | |||
| Sterimol/B4: 6.48862 | Sterimol/L: 15.7164 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 678.588 | Positive charged surface: 593.773 | Negative charged surface: 84.8153 | Volume: 426 | |||
| Hydrophobic surface: 357.12 | Hydrophilic surface: 321.468 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 7 | Acid groups: 1 | Basic groups: 4 | |||
| Chiral centers: 11 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
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