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| SMILES: | O(CCC)c1ccc(NCc2cnc3nc(nc(N)c3c2C)N)cc1OC |
| InChI: | InChI=1/C19H24N6O2/c1-4-7-27-14-6-5-13(8-15(14)26-3)22-9-12-10-23-18-16(11(12)2)17(20)24-19(21)25-18/h5-6,8,10,22H,4,7,9H2,1-3H3,(H4,20,21,23,24,25) |
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Potential Energy Epot(MMFF94)=84.7882 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 368.441 g/mol | logS: -5.13612 | SlogP: 3.17352 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0591758 | Sterimol/B1: 2.05917 | Sterimol/B2: 4.0325 | Sterimol/B3: 4.74922 | |||
| Sterimol/B4: 8.12146 | Sterimol/L: 21.2373 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 662.597 | Positive charged surface: 497.655 | Negative charged surface: 158.454 | Volume: 354.125 | |||
| Hydrophobic surface: 416.204 | Hydrophilic surface: 246.393 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | Acid groups: 0 | 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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Ions/Tautomers related molecules: no related molecules available.