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| SMILES: | o1cccc1CNc1ncnc2n(CCCN(CC)CC)c(C)c(c12)C |
| InChI: | InChI=1/C20H29N5O/c1-5-24(6-2)10-8-11-25-16(4)15(3)18-19(22-14-23-20(18)25)21-13-17-9-7-12-26-17/h7,9,12,14H,5-6,8,10-11,13H2,1-4H3,(H,21,22,23) |
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Potential Energy Epot(MMFF94)=46.3905 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 355.486 g/mol | logS: -4.56384 | SlogP: 4.51794 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0614091 | Sterimol/B1: 2.43729 | Sterimol/B2: 2.71788 | Sterimol/B3: 5.72623 | |||
| Sterimol/B4: 7.35043 | Sterimol/L: 19.6753 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 683.609 | Positive charged surface: 479.719 | Negative charged surface: 197.383 | Volume: 372.875 | |||
| Hydrophobic surface: 554.656 | Hydrophilic surface: 128.953 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | 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
