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| SMILES: | o1nc(c2c1ncnc2N1CC(CCC1)C(=O)Nc1cc(ccc1)C(OCC)=O)C |
| InChI: | InChI=1/C21H23N5O4/c1-3-29-21(28)14-6-4-8-16(10-14)24-19(27)15-7-5-9-26(11-15)18-17-13(2)25-30-20(17)23-12-22-18/h4,6,8,10,12,15H,3,5,7,9,11H2,1-2H3,(H,24,27)/t15-/m1/s1 |
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Potential Energy Epot(MMFF94)=122.262 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 409.446 g/mol | logS: -5.11156 | SlogP: 2.95802 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0734754 | Sterimol/B1: 2.95903 | Sterimol/B2: 4.91619 | Sterimol/B3: 5.15311 | |||
| Sterimol/B4: 7.82516 | Sterimol/L: 18.0185 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 688.519 | Positive charged surface: 460.601 | Negative charged surface: 223.961 | Volume: 378 | |||
| Hydrophobic surface: 485.726 | Hydrophilic surface: 202.793 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 5 | Acid groups: 0 | 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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Ions/Tautomers related molecules: no related molecules available.