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| SMILES: | O1C(OC2C(O)C(NC)C(OC)CC2[NH3+])C([NH3+])CCC1C([NH3+])C |
| InChI: | InChI=1/C15H32N4O4/c1-7(16)10-5-4-8(17)15(22-10)23-14-9(18)6-11(21-3)12(19-2)13(14)20/h7-15,19-20H,4-6,16-18H2,1-3H3/p+3/t7-,8-,9+,10-,11-,12-,13-,14+,15-/m0/s1 |
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Potential Energy Epot(MMFF94)=91.4068 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 335.469 g/mol | logS: 0.3053 | SlogP: -3.9043 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.170066 | Sterimol/B1: 2.48223 | Sterimol/B2: 2.51718 | Sterimol/B3: 6.04995 | |||
| Sterimol/B4: 7.13736 | Sterimol/L: 14.6157 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 598.51 | Positive charged surface: 546.519 | Negative charged surface: 51.9907 | Volume: 336.625 | |||
| Hydrophobic surface: 400.153 | Hydrophilic surface: 198.357 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | 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: 0 | Oprea's lead like rule: 1 | ||||
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