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| SMILES: | O=C(NCC(=O)N)C(NC(=O)C(N)CCCC[NH3+])Cc1[nH+]c[nH]c1 |
| InChI: | InChI=1/C14H25N7O3/c15-4-2-1-3-10(16)13(23)21-11(5-9-6-18-8-20-9)14(24)19-7-12(17)22/h6,8,10-11H,1-5,7,15-16H2,(H2,17,22)(H,18,20)(H,19,24)(H,21,23)/p+2/t10-,11-/m1/s1 |
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Potential Energy Epot(MMFF94)=41.6816 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 341.416 g/mol | logS: -0.74 | SlogP: -3.80293 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0590803 | Sterimol/B1: 2.86713 | Sterimol/B2: 4.1657 | Sterimol/B3: 4.366 | |||
| Sterimol/B4: 9.15221 | Sterimol/L: 17.1809 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 650.232 | Positive charged surface: 548.194 | Negative charged surface: 102.038 | Volume: 333.25 | |||
| Hydrophobic surface: 248.444 | Hydrophilic surface: 401.788 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 3 | |||
| Chiral centers: 2 | ||||||
| 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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