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| SMILES: | O=C(NC(CCCNC(=[NH2+])N)C(=O)N1CCCC1C(=O)N)C1N(CCC1)C(=O)C[NH 3+] |
| InChI: | InChI=1/C18H32N8O4/c19-10-14(27)25-8-3-6-13(25)16(29)24-11(4-1-7-23-18(21)22)17(30)26-9-2-5-12(26)15(20)28/h11-13H,1-10,19H2,(H2,20,28)(H,24,29)(H4,21,22,23)/p+2/t11-,12+,13+/m0/s1 |
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Potential Energy Epot(MMFF94)=-2.61294 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 426.522 g/mol | logS: -1.64625 | SlogP: -5.376 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.107516 | Sterimol/B1: 2.48038 | Sterimol/B2: 3.56182 | Sterimol/B3: 4.16701 | |||
| Sterimol/B4: 12.5014 | Sterimol/L: 16.874 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 741.241 | Positive charged surface: 597.122 | Negative charged surface: 144.119 | Volume: 407.875 | |||
| Hydrophobic surface: 356.161 | Hydrophilic surface: 385.08 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 4 | |||
| 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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