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| SMILES: | O(C)c1cc2c([nH]cc2CCNC(=O)CNC(=O)C[NH3+])cc1 |
| InChI: | InChI=1/C15H20N4O3/c1-22-11-2-3-13-12(6-11)10(8-18-13)4-5-17-15(21)9-19-14(20)7-16/h2-3,6,8,18H,4-5,7,9,16H2,1H3,(H,17,21)(H,19,20)/p+1 |
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Potential Energy Epot(MMFF94)=43.7405 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 305.358 g/mol | logS: -1.7723 | SlogP: -0.80673 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.022787 | Sterimol/B1: 2.35132 | Sterimol/B2: 2.66216 | Sterimol/B3: 3.00533 | |||
| Sterimol/B4: 9.52078 | Sterimol/L: 17.1205 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 594.351 | Positive charged surface: 460.354 | Negative charged surface: 129.71 | Volume: 296.125 | |||
| Hydrophobic surface: 355.915 | Hydrophilic surface: 238.436 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | 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: 0 | Oprea's lead like rule: 1 | ||||
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