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| SMILES: | O=C([O-])c1cc2nc(n(c2cc1)C1CC1)CCNC(=O)CN(C)C |
| InChI: | InChI=1/C17H22N4O3/c1-20(2)10-16(22)18-8-7-15-19-13-9-11(17(23)24)3-6-14(13)21(15)12-4-5-12/h3,6,9,12H,4-5,7-8,10H2,1-2H3,(H,18,22)(H,23,24)/p-1 |
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Potential Energy Epot(MMFF94)=63.868 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 329.38 g/mol | logS: -2.41813 | SlogP: 0.05047 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0290731 | Sterimol/B1: 2.80569 | Sterimol/B2: 3.56939 | Sterimol/B3: 5.6038 | |||
| Sterimol/B4: 5.93788 | Sterimol/L: 18.4948 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 612.142 | Positive charged surface: 415.624 | Negative charged surface: 196.519 | Volume: 322.75 | |||
| Hydrophobic surface: 423.71 | Hydrophilic surface: 188.432 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | 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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