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| SMILES: | O=C(NC(CCCNC(=[NH2+])N)C(=O)N1CCCC1C(=O)[O-])C1N(CCC1)C(=O)C [NH3+] |
| InChI: | InChI=1/C18H31N7O5/c19-10-14(26)24-8-2-5-12(24)15(27)23-11(4-1-7-22-18(20)21)16(28)25-9-3-6-13(25)17(29)30/h11-13H,1-10,19H2,(H,23,27)(H,29,30)(H4,20,21,22)/p+1/t11-,12-,13-/m1/s1 |
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Potential Energy Epot(MMFF94)=9.82793 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 426.498 g/mol | logS: -1.62398 | SlogP: -6.1114 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.172531 | Sterimol/B1: 2.46766 | Sterimol/B2: 6.75479 | Sterimol/B3: 6.80412 | |||
| Sterimol/B4: 8.51229 | Sterimol/L: 15.7349 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 737.886 | Positive charged surface: 559.916 | Negative charged surface: 177.969 | Volume: 401.625 | |||
| Hydrophobic surface: 360.485 | Hydrophilic surface: 377.401 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 4 | |||
| Chiral centers: 3 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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