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| SMILES: | O=C([O-])c1cc2nc(n(c2cc1)C1CC1)CCNC(=O)NCCC |
| InChI: | InChI=1/C17H22N4O3/c1-2-8-18-17(24)19-9-7-15-20-13-10-11(16(22)23)3-6-14(13)21(15)12-4-5-12/h3,6,10,12H,2,4-5,7-9H2,1H3,(H,22,23)(H2,18,19,24)/p-1 |
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Potential Energy Epot(MMFF94)=7.94385 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 329.38 g/mol | logS: -2.89044 | SlogP: 1.08187 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0299463 | Sterimol/B1: 2.63413 | Sterimol/B2: 3.73908 | Sterimol/B3: 4.69789 | |||
| Sterimol/B4: 4.83828 | Sterimol/L: 20.1235 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 610.14 | Positive charged surface: 395.901 | Negative charged surface: 214.238 | Volume: 318.5 | |||
| Hydrophobic surface: 385.601 | Hydrophilic surface: 224.539 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 0 | |||
| 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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