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| SMILES: | O=C([O-])c1cc2nc(n(c2cc1)CC1CC1)C1N(CCC1)C(=O)NC(C)C |
| InChI: | InChI=1/C20H26N4O3/c1-12(2)21-20(27)23-9-3-4-17(23)18-22-15-10-14(19(25)26)7-8-16(15)24(18)11-13-5-6-13/h7-8,10,12-13,17H,3-6,9,11H2,1-2H3,(H,21,27)(H,25,26)/p-1/t17-/m0/s1 |
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Potential Energy Epot(MMFF94)=28.8687 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 369.445 g/mol | logS: -3.47713 | SlogP: 2.4266 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.284477 | Sterimol/B1: 2.40979 | Sterimol/B2: 4.64745 | Sterimol/B3: 7.54292 | |||
| Sterimol/B4: 8.20138 | Sterimol/L: 14.8619 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 645.015 | Positive charged surface: 413.964 | Negative charged surface: 231.051 | Volume: 364.5 | |||
| Hydrophobic surface: 440.512 | Hydrophilic surface: 204.503 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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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