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| SMILES: | OCC(NC(=O)C([NH3+])CCCNC(=[NH2+])N)C(=O)NC(CCCNC(=[NH2+])N)C (=O)[O-] |
| InChI: | InChI=1/C15H31N9O5/c16-8(3-1-5-21-14(17)18)11(26)24-10(7-25)12(27)23-9(13(28)29)4-2-6-22-15(19)20/h8-10,25H,1-7,16H2,(H,23,27)(H,24,26)(H,28,29)(H4,17,18,21)(H4,19,20,22)/p+2/t8-,9-,10-/m0/s1 |
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Potential Energy Epot(MMFF94)=-91.2693 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 419.487 g/mol | logS: -1.05578 | SlogP: -9.8041 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0540227 | Sterimol/B1: 3.51979 | Sterimol/B2: 5.79792 | Sterimol/B3: 5.80863 | |||
| Sterimol/B4: 6.39192 | Sterimol/L: 21.7058 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 755.896 | Positive charged surface: 593.553 | Negative charged surface: 162.343 | Volume: 394.5 | |||
| Hydrophobic surface: 242.022 | Hydrophilic surface: 513.874 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 7 | |||
| Chiral centers: 3 | ||||||
| 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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