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| SMILES: | O=C(NC(Cc1[nH+]c[nH]c1)C(=O)NC(CC(C)C)C(=O)[O-])C1[NH2+]CCC1 |
| InChI: | InChI=1/C17H27N5O4/c1-10(2)6-14(17(25)26)22-16(24)13(7-11-8-18-9-20-11)21-15(23)12-4-3-5-19-12/h8-10,12-14,19H,3-7H2,1-2H3,(H,18,20)(H,21,23)(H,22,24)(H,25,26)/p+1/t12-,13-,14-/m0/s1 |
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Potential Energy Epot(MMFF94)=28.6476 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 366.442 g/mol | logS: -2.60844 | SlogP: -3.13733 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.106015 | Sterimol/B1: 2.32262 | Sterimol/B2: 2.89138 | Sterimol/B3: 5.44787 | |||
| Sterimol/B4: 9.45738 | Sterimol/L: 15.0781 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 628.399 | Positive charged surface: 494.183 | Negative charged surface: 134.216 | Volume: 351.5 | |||
| Hydrophobic surface: 359.186 | Hydrophilic surface: 269.213 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 3 | |||
| Chiral centers: 3 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
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