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| SMILES: | OCC([NH3+])C(=O)NCC(=O)NC(CCCNC(=[NH2+])N)C(=O)N |
| InChI: | InChI=1/C11H23N7O4/c12-6(5-19)10(22)17-4-8(20)18-7(9(13)21)2-1-3-16-11(14)15/h6-7,19H,1-5,12H2,(H2,13,21)(H,17,22)(H,18,20)(H4,14,15,16)/p+2/t6-,7-/m0/s1 |
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Potential Energy Epot(MMFF94)=-33.4892 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 319.366 g/mol | logS: -0.37836 | SlogP: -6.8809 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0455168 | Sterimol/B1: 3.13076 | Sterimol/B2: 3.50554 | Sterimol/B3: 3.55623 | |||
| Sterimol/B4: 8.12276 | Sterimol/L: 17.7355 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 610.095 | Positive charged surface: 491.152 | Negative charged surface: 118.943 | Volume: 297.75 | |||
| Hydrophobic surface: 187.345 | Hydrophilic surface: 422.75 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 4 | |||
| Chiral centers: 2 | ||||||
| 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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