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| SMILES: | O=C([O-])c1cc2nc(n(c2cc1)Cc1cccnc1)CCNC(=O)NC(C)C |
| InChI: | InChI=1/C20H23N5O3/c1-13(2)23-20(28)22-9-7-18-24-16-10-15(19(26)27)5-6-17(16)25(18)12-14-4-3-8-21-11-14/h3-6,8,10-11,13H,7,9,12H2,1-2H3,(H,26,27)(H2,22,23,28)/p-1 |
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Potential Energy Epot(MMFF94)=14.4702 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 380.428 g/mol | logS: -2.97326 | SlogP: 1.35957 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.060574 | Sterimol/B1: 3.54692 | Sterimol/B2: 3.66983 | Sterimol/B3: 5.11497 | |||
| Sterimol/B4: 6.29178 | Sterimol/L: 18.6099 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 639.726 | Positive charged surface: 410.925 | Negative charged surface: 228.8 | Volume: 365.75 | |||
| Hydrophobic surface: 409.364 | Hydrophilic surface: 230.362 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | 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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