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| SMILES: | O1C(OC2CC([NH3+])C(OC)C([NH2+]C)C2O)C([NH3+])CCC1C([NH3+])C |
| InChI: | InChI=1/C15H32N4O4/c1-7(16)10-5-4-8(17)15(22-10)23-11-6-9(18)14(21-3)12(19-2)13(11)20/h7-15,19-20H,4-6,16-18H2,1-3H3/p+4/t7-,8-,9-,10-,11+,12+,13+,14-,15-/m0/s1 |
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Potential Energy Epot(MMFF94)=125.758 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 336.477 g/mol | logS: 0.32969 | SlogP: -4.9305 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.158526 | Sterimol/B1: 2.37152 | Sterimol/B2: 3.26544 | Sterimol/B3: 6.45397 | |||
| Sterimol/B4: 6.4687 | Sterimol/L: 14.445 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 607.267 | Positive charged surface: 559.607 | Negative charged surface: 47.6607 | Volume: 346.5 | |||
| Hydrophobic surface: 359.524 | Hydrophilic surface: 247.743 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | 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: 1 | ||||
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