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| SMILES: | Oc1cc2c([nH]cc2CCNC(=O)CNC(=O)CNC(=O)C[NH3+])cc1 |
| InChI: | InChI=1/C16H21N5O4/c17-6-14(23)20-9-16(25)21-8-15(24)18-4-3-10-7-19-13-2-1-11(22)5-12(10)13/h1-2,5,7,19,22H,3-4,6,8-9,17H2,(H,18,24)(H,20,23)(H,21,25)/p+1 |
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Potential Energy Epot(MMFF94)=41.9473 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 348.383 g/mol | logS: -1.53254 | SlogP: -1.99353 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0174921 | Sterimol/B1: 3.11094 | Sterimol/B2: 3.16586 | Sterimol/B3: 3.45792 | |||
| Sterimol/B4: 6.58913 | Sterimol/L: 21.7614 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 657.247 | Positive charged surface: 471.234 | Negative charged surface: 180.985 | Volume: 327.375 | |||
| Hydrophobic surface: 322.983 | Hydrophilic surface: 334.264 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 0 | ||||||
| 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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