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| SMILES: | O=C([O-])c1cc2nc(n(c2cc1)CC1CC1)C(NC(=O)NCCC)C |
| InChI: | InChI=1/C18H24N4O3/c1-3-8-19-18(25)20-11(2)16-21-14-9-13(17(23)24)6-7-15(14)22(16)10-12-4-5-12/h6-7,9,11-12H,3-5,8,10H2,1-2H3,(H,23,24)(H2,19,20,25)/p-1/t11-/m1/s1 |
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Potential Energy Epot(MMFF94)=6.41436 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 343.407 g/mol | logS: -3.23251 | SlogP: 1.9419 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.101838 | Sterimol/B1: 3.23532 | Sterimol/B2: 5.81731 | Sterimol/B3: 6.28314 | |||
| Sterimol/B4: 6.91345 | Sterimol/L: 17.5063 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 634.863 | Positive charged surface: 395.675 | Negative charged surface: 239.189 | Volume: 336 | |||
| Hydrophobic surface: 389.483 | Hydrophilic surface: 245.38 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | 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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